Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08552"
Predicate | Value (sorted: default) |
---|---|
rdfs:label |
"(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID"
|
rdf:type | |
drugbank:description |
"
experimental
This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Benzene and Substituted Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Boronic Acids
Thiophenes
Secondary Carboxylic Acid Amides
Polyamines
Carboxylic Acids
Enolates
Organoboron Compounds
thiophene
boronic acid derivative
secondary carboxylic acid amide
carboxamide group
enolate
carboxylic acid derivative
carboxylic acid
polyamine
organic metalloid moeity
amine
organonitrogen compound
organoboron compound
logP
1.78
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
3.73e-02 g/l
ALOGPS
logP
2.78
ChemAxon
IUPAC Name
[(R)-phenyl[2-(thiophen-2-yl)acetamido]methyl]boronic acid
ChemAxon
Traditional IUPAC Name
(R)-phenyl[2-(thiophen-2-yl)acetamido]methylboronic acid
ChemAxon
Molecular Weight
275.131
ChemAxon
Monoisotopic Weight
275.078744475
ChemAxon
SMILES
[H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC=CC=C1
ChemAxon
Molecular Formula
C13H14BNO3S
ChemAxon
InChI
InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
ChemAxon
InChIKey
InChIKey=LGJCDEZMANATFA-ZDUSSCGKSA-N
ChemAxon
Polar Surface Area (PSA)
69.56
ChemAxon
Refractivity
69.27
ChemAxon
Polarizability
28.59
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.72
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5289378
PubChem Substance
99445023
ChemSpider
4451364
PDB
SM3
BE0001358
Beta-lactamase
Escherichia coli (strain K12)
# 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
Defense mechanisms and antibiotic degradation
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins
ampC
Periplasm
None
9.07
41556.0
Escherichia coli (strain K12)
GenBank Gene Database
J01611
GenBank Protein Database
145267
UniProtKB
P00811
UniProt Accession
AMPC_ECOLI
Beta-lactamase precursor
Cephalosporinase
EC 3.5.2.6
>Beta-lactamase precursor
MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG
YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI
TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK
PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK
STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII
NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY
PNPARVDAAWQILNALQ
>1134 bp
ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC
CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG
ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC
TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG
GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG
TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC
ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG
GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA
GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG
CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC
AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC
GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG
TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT
GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT
ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT
AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA
ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC
TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT
CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA
PF00144
Beta-lactamase
component
cell
component
periplasmic space
component
periplasmic space (sensu Gram-negative Bacteria)
function
catalytic activity
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
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
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object