Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03445"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Tazobactam Trans-Enamine Intermediate"
|
| 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
Amino Fatty Acids
Triazoles
Enamines
Enolates
Carboxylic Acids
Polyamines
Aldehydes
1,2,3-triazole
azole
polyamine
enolate
carboxylic acid
enamine
amine
aldehyde
organonitrogen compound
logP
-1
ALOGPS
logS
-2.1
ALOGPS
Water Solubility
2.14e+00 g/l
ALOGPS
logP
-1.8
ChemAxon
IUPAC Name
(1S,2S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl
ChemAxon
Traditional IUPAC Name
tazobactam intermediate
ChemAxon
Molecular Weight
301.299
ChemAxon
Monoisotopic Weight
301.060665236
ChemAxon
SMILES
O=C\C=C\N[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)[S](=O)=O
ChemAxon
Molecular Formula
C10H13N4O5S
ChemAxon
InChI
InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
ChemAxon
InChIKey
InChIKey=JUNWSLGCXPTCAU-QZWDGIGVSA-N
ChemAxon
Polar Surface Area (PSA)
131.25
ChemAxon
Refractivity
78.63
ChemAxon
Polarizability
26.89
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.3
ChemAxon
pKa (strongest basic)
1.65
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936678
PubChem Substance
46508933
PDB
TBI
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
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object