Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08116"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
Phenylacetic Acid Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylacetic Acid Derivatives
Alpha Amino Acids and Derivatives
Pyrrolopyridines
Catechols
Amino Fatty Acids
Substituted Pyrroles
Dicarboxylic Acids and Derivatives
Pyridines and Derivatives
Sulfinic Acids
Polyols
Carboxylic Acid Esters
Enols
Enolates
Carboxylic Acids
Ethers
Polyamines
Secondary Amines
Aldehydes
1,2-diphenol
phenol derivative
dicarboxylic acid derivative
pyridine
substituted pyrrole
pyrrole
sulfinic acid
sulfinic acid derivative
polyol
carboxylic acid ester
carboxylic acid derivative
polyamine
ether
enol
secondary amine
enolate
carboxylic acid
organonitrogen compound
amine
aldehyde
logP
2.77
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
1.71e+00 g/l
ALOGPS
logP
2.08
ChemAxon
IUPAC Name
(2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid
ChemAxon
Traditional IUPAC Name
(2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid
ChemAxon
Molecular Weight
490.483
ChemAxon
Monoisotopic Weight
490.104601002
ChemAxon
SMILES
[H][C@](NC1=C(C=O)C=C2C=CC=CN12)(C(O)=O)[C@](C)(COC(=O)CC1=CC(O)=C(O)C=C1)[S@](O)=O
ChemAxon
Molecular Formula
C22H22N2O9S
ChemAxon
InChI
InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1
ChemAxon
InChIKey
InChIKey=DEOZLEGRVHDNKC-UGKGYDQZSA-N
ChemAxon
Polar Surface Area (PSA)
174.87
ChemAxon
Refractivity
121.93
ChemAxon
Polarizability
46.6
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
-0.37
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46937126
PubChem Substance
99444587
PDB
LN1
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
beta-lactamase activity
function
hydrolase activity
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
process
metabolism
process
drug metabolism
process
cellular metabolism
process
antibiotic metabolism
process
antibiotic catabolism
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
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object