Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03970"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Para Thiazepines
Dicarboxylic Acids and Derivatives
Thiazoles
Imidazoles
Polyols
Thioethers
Enolates
Polyamines
Carboxylic Acids
para-thiazepine
dicarboxylic acid derivative
azole
thiazole
imidazole
polyol
carboxylic acid
polyamine
thioether
enolate
organonitrogen compound
logP
1.9
ALOGPS
logS
-2.6
ALOGPS
Water Solubility
8.10e-01 g/l
ALOGPS
logP
0.2
ChemAxon
IUPAC Name
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
ChemAxon
Traditional IUPAC Name
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
ChemAxon
Molecular Weight
363.411
ChemAxon
Monoisotopic Weight
363.034747299
ChemAxon
SMILES
[H][C@]1(SCC(=NC=C1C(O)=O)C(O)=O)C1=CN2C(SC3=C2CCC3)=N1
ChemAxon
Molecular Formula
C15H13N3O4S2
ChemAxon
InChI
InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
ChemAxon
InChIKey
InChIKey=CHNMLWCTGYMVFH-GFCCVEGCSA-N
ChemAxon
Polar Surface Area (PSA)
104.26
ChemAxon
Refractivity
100.59
ChemAxon
Polarizability
35.31
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
2.66
ChemAxon
pKa (strongest basic)
5.15
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
447998
PubChem Substance
46508013
ChemSpider
394935
PDB
WY2
BE0001430
Beta-lactamase
Enterobacter cloacae
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Beta-lactamase
Defense mechanisms and antibiotic degradation
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins
ampC
Periplasm
None
8.67
41302.0
Enterobacter cloacae
GenBank Gene Database
X07274
GenBank Protein Database
42261
UniProtKB
P05364
UniProt Accession
AMPC_ENTCL
Beta-lactamase precursor
Cephalosporinase
EC 3.5.2.6
>Beta-lactamase precursor
MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY
YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ
WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA
LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA
YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA
NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA
NTSYPNPARVEAAYHILEALQ
>1146 bp
ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC
ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG
AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT
TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC
GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC
GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG
TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG
GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG
CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG
CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG
CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC
TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC
TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG
GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG
CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC
AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA
GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC
GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG
AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA
CAGTAA
PF00144
Beta-lactamase
component
cell
component
periplasmic space
component
periplasmic space (sensu Gram-negative Bacteria)
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
beta-lactamase activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
catalytic activity
process
metabolism
process
cellular metabolism
process
drug metabolism
process
antibiotic metabolism
process
antibiotic catabolism
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
process
physiological process
process
response to antibiotic
BE0002015
Beta-lactamase SHV-1
Escherichia coli
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Beta-lactamase SHV-1
Defense mechanisms
A beta-lactam + H(2)O = a substituted beta- amino acid
bla
Cytoplasmic
None
8.08
31224.0
Escherichia coli
GenBank Gene Database
AF148850
GenBank Protein Database
5002312
UniProtKB
P0AD63
UniProt Accession
BLA1_ECOLX
EC 3.5.2.6
PIT-2
>Beta-lactamase SHV-1 precursor
MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE
RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA
AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA
SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG
IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
>861 bp
ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC
GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA
GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA
CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG
GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC
TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC
GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC
CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC
TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC
AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA
CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG
CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGCGGG
ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG
GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG
ATCGAGCACTGGCAACGCTAA
PF00144
Beta-lactamase
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
catalytic activity
function
beta-lactamase activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
process
response to antibiotic
process
physiological process
process
metabolism
process
drug metabolism
process
cellular metabolism
process
antibiotic metabolism
process
antibiotic catabolism
process
beta-lactam antibiotic catabolism
BE0004185
Beta-lactamase SHV-1
Klebsiella pneumoniae
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Beta-lactamase SHV-1
Defense mechanisms
A beta-lactam + H(2)O = a substituted beta- amino acid
bla
Cytoplasmic
None
8.08
31223.6
Klebsiella pneumoniae
GeneCards
bla
GenBank Gene Database
M59181
GenBank Protein Database
151861
UniProtKB
P0AD64
UniProt Accession
BLA1_KLEPN
PIT-2
>Beta-lactamase SHV-1
MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE
RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA
AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA
SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG
IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
>864 bp
ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC
GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA
GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA
CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG
GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC
TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGCAATGACGGTCGGCGAACTCTGCGCC
GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC
CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC
TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC
AGCATGGCCGCGACCCTGCGCAACGTTGGCCTGACCAGCCAGCGTCTGAGCGCCCGTTCG
CAACGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCC
GTGCTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGC
GGGATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTG
CGGGATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCAAGGCG
CTGTACGAGCACTGGCAACGCTAA
PF00144
Beta-lactamase
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
catalytic activity
function
beta-lactamase activity
function
hydrolase activity
process
beta-lactam antibiotic catabolism
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
process
response to antibiotic
process
physiological process
process
metabolism
process
drug metabolism
process
cellular metabolism
process
antibiotic metabolism
process
antibiotic catabolism
BE0004388
Class C beta-lactamase
Enterobacter cloacae
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Class C beta-lactamase
Defense mechanisms
Cytoplasmic
None
8.9
41611.7
Enterobacter cloacae
GenBank Gene Database
D44479
GenBank Protein Database
1060878
UniProtKB
Q59401
UniProt Accession
Q59401_ENTCL
>Class C beta-lactamase
MMKKSLCCALLLGISCSALATPVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHY
YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQ
WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA
LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRAVRVSPGMLD
AQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWP
VEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIV
MLANTSYPNPARVEAAYHILEALQ
>1155 bp
ATGATGAAAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC
ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTAGCGAATACGGTTACCCCGCTGATG
AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT
TACACGTTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC
GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTGTTAGGTGGGGATGCCATTGCTCGC
GGTGAAATTTCGCTGGACGATCCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG
TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG
GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG
CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG
CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG
CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC
TGGGGCTATCGTGACGGTAAAGCGGTGCGCGCGGTGCGCGTTTCGCCGGGTATGCTGGAT
GCACAAGCCTATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAAC
ATGGCACCGGAGAACGTTGCTGATGCCTCACTTAAACAGGGCATCGCGCTGGCGCAGTCG
CGCTACTGGCGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCC
GTGGAGGCCAACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCGCTGGCGCCGTTGCCC
GTGGCAGAAGTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGC
TCTACTGGCGGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTG
ATGCTCGCGAATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTC
GAGGCGCTACAGTAA
PF00144
Beta-lactamase
component
cell
component
periplasmic space
component
periplasmic space (sensu Gram-negative Bacteria)
function
beta-lactamase activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
catalytic activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
process
metabolism
process
cellular metabolism
process
drug metabolism
process
antibiotic metabolism
process
antibiotic catabolism
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
process
physiological process
process
response to antibiotic
"
|
| owl:sameAs | |
| rdfs:label |
"(6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object