Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01879"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the hippuric acid derivatives. These are compounds containing an hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
Hippuric Acid Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzamides
N-acyl-alpha Amino Acids
Naphthalenes
Benzenesulfonamides
Sulfanilides
Benzoyl Derivatives
Dicarboxylic Acids and Derivatives
Tertiary Carboxylic Acid Amides
Sulfonyls
Organic Sulfites
Sulfonic Acids
Sulfonamides
Tertiary Amines
Polyols
Enolates
Carboxylic Acids
Polyamines
acene
alpha-amino acid or derivative
benzenesulfonamide
naphthalene
sulfanilide
benzoyl
succinic_acid
dicarboxylic acid derivative
sulfonic acid
sulfonic acid derivative
sulfonamide
sulfonyl
tertiary carboxylic acid amide
organic sulfite
carboxamide group
tertiary amine
polyol
carboxylic acid
enolate
polyamine
carboxylic acid derivative
amine
organonitrogen compound
logP
3.6
ALOGPS
logS
-6.2
ALOGPS
Water Solubility
4.44e-04 g/l
ALOGPS
logP
4.36
ChemAxon
IUPAC Name
(2R)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid
ChemAxon
Traditional IUPAC Name
(2R)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid
ChemAxon
Molecular Weight
662.686
ChemAxon
Monoisotopic Weight
662.102886442
ChemAxon
SMILES
CN([C@H](CC(O)=O)C(O)=O)C(=O)C1=CC(OS(=O)(=O)C2=CC=C3C=CC=CC3=C2)=CC=C1NS(=O)(=O)C1=CC=C2C=CC=CC2=C1
ChemAxon
Molecular Formula
C32H26N2O10S2
ChemAxon
InChI
InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m1/s1
ChemAxon
InChIKey
InChIKey=JOAALZBSMWLOPQ-GDLZYMKVSA-N
ChemAxon
Polar Surface Area (PSA)
184.45
ChemAxon
Refractivity
166.16
ChemAxon
Polarizability
66.65
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
2.38
ChemAxon
pKa (strongest basic)
-1.5
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936247
PubChem Substance
46504961
PDB
TAV
BE0001291
UDP-N-acetylglucosamine 1-carboxyvinyltransferase
Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
# 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
UDP-N-acetylglucosamine 1-carboxyvinyltransferase
Cell wall/membrane/envelope biogenesis
Cell wall formation. Adds enolpyruvyl to UDP-N- acetylglucosamine. Target for the antibiotic phosphomycin
murA
Cytoplasm (Probable)
None
5.92
44777.0
Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
GenBank Gene Database
Z11835
GenBank Protein Database
41344
UniProtKB
P33038
UniProt Accession
MURA_ENTCC
EC 2.5.1.7
Enoylpyruvate transferase
EPT
UDP-N-acetylglucosamine enolpyruvyl transferase
>UDP-N-acetylglucosamine 1-carboxyvinyltransferase
MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQL
GTKVERNGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCAIGAR
PVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTT
IIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLV
AAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHP
AFPTDMQAQFTLLNLVAEGTGVITETIFENRFMHVPELIRMGAHAEIESNTVICHGVEKL
SGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE
>1260 bp
ATGGATAAATTTCGTGTACAGGGGCCGACGCGCCTCCAGGGCGAAGTCACAATTTCTGGC
GCGAAAAACGCCGCGCTGCCGATCCTCTTTGCTGCGCTGCTCGCGGAAGAGCCGGTAGAA
ATTCAGAACGTACCGAAGCTGAAAGATATCGACACCACCATGAAGCTGCTCACCCAGTTG
GGGACGAAAGTCGAGCGTAATGGCTCCGTCTGGATCGATGCCAGCAACGTGAACAACTTC
TCAGCACCGTACGACCTGGTGAAAACCATGCGTGCATCCATCTGGGCGCTTGGCCCGCTG
GTAGCGCGTTTTGGTCAGGGACAGGTGTCACTGCCTGGTGGTTGCGCCATTGGCGCGCGT
CCTGTTGACCTGCATATCTTCGGTCTGGAGAAGCTGGGCGCGGAGATCAAACTGGAAGAA
GGTTACGTTAAAGCGTCCGTTAATGGCCGCCTGAAAGGCGCACACATTGTCATGGATAAA
GTGAGCGTTGGCGCAACCGTCACCATTATGTCCGCGGCAACGCTGGCAGAAGGTACCACC
ATTATCGAAAACGCCGCGCGCGAGCCGGAAATTGTGGATACTGCCAACTTCCTCGTGGCG
CTGGGTGCAAAAATCTCTGGCCAGGGTACCGATCGCATCACCATTGAAGGCGTTGAGCGT
CTGGGGGGCGGTGTGTATCGCGTTCTGCCAGACCGTATTGAAACCGGGACTTTCCTGGTG
GCTGCGGCCATTTCTGGCGGCAAGATTGTTTGCCGTAATGCGCAGCCTGACACCCTGGAT
GCGGTGCTGGCGAAGCTGCGTGAAGCGGGTGCGGATATCGAAACCGGTGAAGACTGGATC
AGCCTTGATATGCACGGTAAACGTCCAAAAGCGGTAACCGTTCGCACGGCGCCGCATCCG
GCATTCCCGACCGATATGCAGGCTCAGTTCACGCTGCTGAACCTGGTGGCAGAAGGTACC
GGTGTGATCACCGAGACTATCTTCGAGAACCGCTTCATGCACGTACCGGAGCTGATCCGT
ATGGGCGCACATGCAGAGATCGAAAGTAACACGGTGATTTGCCACGGTGTTGAGAAGCTC
TCCGGTGCGCAGGTTATGGCAACCGATCTGCGTGCGTCTGCGAGCCTGGTATTAGCGGGT
TGTATCGCGGAAGGAACGACGGTTGTGGATCGTATCTACCACATCGATCGTGGTTACGAG
CGTATTGAAGACAAACTGCGCGCGCTGGGTGCCAATATCGAGCGTGTGAAGGGCGAGTAA
PF00275
EPSP_synthase
function
transferase activity
function
catalytic activity
process
metabolism
process
nitrogen compound metabolism
process
amine metabolism
process
amino sugar metabolism
process
UDP-N-acetylgalactosamine metabolism
process
UDP-N-acetylgalactosamine biosynthesis
process
physiological process
"
|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"(S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object