Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08110"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID"
|
| ns1:description |
"
experimental
This compound belongs to the isoindoles. These are heteropolycyclic compounds whose structure contain isoindole, a benzo-fused pyrrole.
Isoindoles
Organic Compounds
Heterocyclic Compounds
Isoindoles and Derivatives
Isoindoles
Pyrroline Carboxylic Acids
Enals
Enolates
Ethers
Enamines
Polyamines
Carboxylic Acids
pyrroline carboxylic acid
pyrroline carboxylic acid or derivative
pyrroline
alpha,beta-unsaturated aldehyde
enal
carboxylic acid derivative
enolate
polyamine
ether
enamine
carboxylic acid
organonitrogen compound
aldehyde
logP
1.65
ALOGPS
logS
-2.3
ALOGPS
Water Solubility
1.34e+00 g/l
ALOGPS
logP
0.62
ChemAxon
IUPAC Name
(1R,4S,7aS)-4-methoxy-1-[(2E)-1-oxobut-2-en-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
ChemAxon
Traditional IUPAC Name
(3R,3aS,7S)-7-methoxy-3-[(2E)-1-oxobut-2-en-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid
ChemAxon
Molecular Weight
265.305
ChemAxon
Monoisotopic Weight
265.131408101
ChemAxon
SMILES
[H][C@]1(NC(C(O)=O)=C2[C@]1([H])CCC[C@]2([H])OC)C(=C/C)\C=O
ChemAxon
Molecular Formula
C14H19NO4
ChemAxon
InChI
InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1
ChemAxon
InChIKey
InChIKey=ZYKSDPVHVMSKIL-IIHMJNQGSA-N
ChemAxon
Polar Surface Area (PSA)
75.63
ChemAxon
Refractivity
71.63
ChemAxon
Polarizability
27.69
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
4.27
ChemAxon
pKa (strongest basic)
0.9
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937125
PubChem Substance
99444581
PDB
LK7
BE0001430
Beta-lactamase
Enterobacter cloacae
# 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
8.67
41302.0
Enterobacter cloacae
GenBank Gene Database
X07274
GenBank Protein Database
42261
UniProtKB
P05364
UniProt Accession
AMPC_ENTCL
Beta-lactamase precursor
Cephalosporinase
EC 3.5.2.6
>Beta-lactamase precursor
MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY
YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ
WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA
LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA
YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA
NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA
NTSYPNPARVEAAYHILEALQ
>1146 bp
ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC
ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG
AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT
TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC
GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC
GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG
TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG
GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG
CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG
CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG
CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC
TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC
TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG
GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG
CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC
AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA
GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC
GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG
AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA
CAGTAA
PF00144
Beta-lactamase
component
cell
component
periplasmic space
component
periplasmic space (sensu Gram-negative Bacteria)
function
beta-lactamase activity
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
catalytic activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
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
"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object