Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07296"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Naphthalenes
Organic Compounds
Benzenoids
Acenes and Derivatives
Naphthalenes
Chlorobenzenes
Aryl Chlorides
Butenolides
Carboxylic Acid Esters
Enols
Polyamines
Organochlorides
chlorobenzene
aryl halide
benzene
2-furanone
aryl chloride
dihydrofuran
carboxylic acid ester
enol
carboxylic acid derivative
polyamine
organochloride
organohalogen
logP
5.23
ALOGPS
logS
-6
ALOGPS
Water Solubility
3.48e-04 g/l
ALOGPS
logP
4.95
ChemAxon
IUPAC Name
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)-2,5-dihydrofuran-2-one
ChemAxon
Traditional IUPAC Name
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one
ChemAxon
Molecular Weight
348.779
ChemAxon
Monoisotopic Weight
348.055321989
ChemAxon
SMILES
OC1=C(C(=O)O\C1=C/C1=CC=CC2=CC=CC=C12)C1=CC=C(Cl)C=C1
ChemAxon
Molecular Formula
C21H13ClO3
ChemAxon
InChI
InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
ChemAxon
InChIKey
InChIKey=PLGHLEBIWUQEPR-PDGQHHTCSA-N
ChemAxon
Polar Surface Area (PSA)
46.53
ChemAxon
Refractivity
99.38
ChemAxon
Polarizability
36.97
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
6.76
ChemAxon
pKa (strongest basic)
-6.4
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
16214806
PubChem Substance
99443767
ChemSpider
22376418
PDB
973
BE0002971
UDP-N-acetylenolpyruvoylglucosamine reductase
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
UDP-N-acetylenolpyruvoylglucosamine reductase
Involved in UDP-N-acetylmuramate dehydrogenase activity
Cell wall formation
murB
Cytoplasm (Probable)
None
6.13
37851.0
Escherichia coli (strain K12)
GenBank Gene Database
M10123
UniProtKB
P08373
UniProt Accession
MURB_ECOLI
EC 1.1.1.158
UDP-N- acetylmuramate dehydrogenase
>UDP-N-acetylenolpyruvoylglucosamine reductase
MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRG
TVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQ
NIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRL
PKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAET
AKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKS
EDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS
>1029 bp
ATGAACCACTCCTTAAAACCCTGGAACACATTTGGCATTGATCATAATGCTCAGCACATT
GTATGTGCCGAAGACGAACAACAATTACTCAATGCCTGGCAGTATGCAACCGCAGAAGGA
CAACCCGTTCTTATTCTGGGTGAAGGAAGTAATGTACTTTTTCTGGAGGACTATCGCGGC
ACGGTGATCATCAACCGGATCAAAGGTATCGAAATTCATGATGAACCTGATGCGTGGTAT
TTACATGTAGGAGCCGGAGAAAACTGGCATCGTCTGGTAAAATACACTTTGCAGGAAGGT
ATGCCTGGTCTGGAAAATCTGGCATTAATTCCTGGTTGTGTCGGCTCATCACCTATCCAG
AATATTGGTGCTTATGGCGTAGAATTACAGCGAGTTTGCGCTTATGTTGATTCTGTTGAA
CTGGCGACAGGCAAGCAAGTGCGCTTAACTGCCAAAGAGTGCCGTTTTGGCTATCGCGAC
AGTATTTTTAAACATGAATACCAGGACCGCTTCGCTATTGTAGCCGTAGGTCTGCGTCTG
CCAAAAGAGTGGCAACCTGTACTAACGTATGGTGACTTAACTCGTCTGGATCCTACAACA
GTAACGCCACAGCAAGTATTTAATGCGGTGTGTCATATGCGCACCACCAAACTCCCTGAT
CCAAAAGTGAATGGCAATGCCGGTAGTTTCTTCAAAAACCCTGTTGTATCTGCCGAAACG
GCTAAAGCATTACTGTCACAATTTCCAACAGCACCAAATTACCCCCAGGCGGATGGTTCA
GTAAAACTGGCAGCAGGTTGGCTTATCGATCAGTGCCAGCTAAAAGGGATGCAAATAGGT
GGGGCTGCGGTGCACCGTCAACAGGCGTTAGTTCTCATTAATGAAGACAATGCAAAAAGC
GAAGATGTTGTACAGCTGGCGCATCATGTAAGACAGAAAGTTGGTGAAAAATTTAATGTC
TGGCTTGAGCCTGAAGTCCGCTTTATTGGTGCATCAGGTGAAGTGAGCGCAGTGGAGACA
ATTTCATGA
PF01565
FAD_binding_4
PF02873
MurB_C
function
UDP-N-acetylmuramate dehydrogenase activity
function
oxidoreductase activity
function
oxidoreductase activity, acting on CH-OH group of donors
function
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
function
catalytic activity
process
peptidoglycan metabolism
process
metabolism
process
peptidoglycan biosynthesis
process
cellular metabolism
process
macromolecule metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
carbohydrate metabolism
process
physiological process
process
cellular carbohydrate metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object