Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07484"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid.
Phenylpropanoic Acids
Organic Compounds
Phenylpropanoids and Polyketides
Phenylpropanoic Acids
Benzene and Substituted Derivatives
Nitro Compounds
Polyols
Nitronic Acids
Enolates
Polyamines
Carboxylic Acids
Carbonyl Hydrates
Organic Oxoazanium Compounds
benzene
nitronic acid
nitro compound
polyol
carbonyl hydrate
enolate
carboxylic acid derivative
carboxylic acid
organic oxoazanium
polyamine
organonitrogen compound
amine
logP
0.24
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
9.74e-01 g/l
ALOGPS
logP
1.1
ChemAxon
IUPAC Name
(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid
ChemAxon
Traditional IUPAC Name
(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid
ChemAxon
Molecular Weight
269.2506
ChemAxon
Monoisotopic Weight
269.089937217
ChemAxon
SMILES
[H][C@@](CC1=CC=CC=C1)(CC(O)(O)C[N+]([O-])=O)C(O)=O
ChemAxon
Molecular Formula
C12H15NO6
ChemAxon
InChI
InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1
ChemAxon
InChIKey
InChIKey=CGGNZMVODZPHHK-SNVBAGLBSA-N
ChemAxon
Polar Surface Area (PSA)
123.58
ChemAxon
Refractivity
64.94
ChemAxon
Polarizability
24.95
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.9
ChemAxon
pKa (strongest basic)
-4.4
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
44176354
PubChem Substance
99443955
PDB
BPX
BE0003753
Carboxypeptidase A1
Human
# 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
Carboxypeptidase A1
Amino acid transport and metabolism
Release of a C-terminal amino acid, but little or no action with -Asp, -Glu, -Arg, -Lys or -Pro
CPA1
7q32
Secreted
None
5.55
47139.9
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:2296
GeneCards
CPA1
GenBank Gene Database
X67318
GenBank Protein Database
35330
UniProtKB
P15085
UniProt Accession
CBPA1_HUMAN
>Carboxypeptidase A1
MRGLLVLSVLLGAVFGKEDFVGHQVLRISVADEAQVQKVKELEDLEHLQLDFWRGPAHPG
SPIDVRVPFPSIQAVKIFLESHGISYETMIEDVQSLLDEEQEQMFAFRSRARSTDTFNYA
TYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLKFSTGGSKRPAIWIDTGIHS
REWVTQASGVWFAKKITQDYGQDAAFTAILDTLDIFLEIVTNPDGFAFTHSTNRMWRKTR
SHTAGSLCIGVDPNRNWDAGFGLSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIK
AFISIHSYSQLLMYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQA
SGSTIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTIMEHTLNHPY
>1260 bp
ATGCGGGGGTTGCTGGTGTTGAGTGTCCTGTTGGGGGCTGTCTTTGGCAAGGAGGACTTT
GTGGGGCATCAGGTGCTCCGAATCTCTGTAGCCGATGAGGCCCAGGTACAGAAGGTGAAG
GAGCTGGAGGACCTGGAGCACCTGCAGCTGGACTTCTGGCGGGGGCCTGCCCACCCTGGC
TCCCCCATCGACGTCCGAGTGCCCTTCCCCAGCATCCAGGCGGTCAAGATCTTTCTGGAG
TCCCACGGCATCAGCTATGAGACCATGATCGAGGACGTGCAGTCGCTGCTGGACGAGGAG
CAGGAGCAGATGTTCGCCTTCCGGTCCCGGGCGCGCTCCACCGACACTTTTAACTACGCC
ACCTACCACACCCTGGAGGAGATCTATGACTTCCTGGACCTGCTGGTGGCGGAGAACCCG
CACCTTGTCAGCAAGATCCAGATTGGCAACACCTATGAAGGGCGTCCCATTTATGTGCTG
AAGTTCAGCACGGGGGGCAGTAAGCGTCCAGCCATCTGGATCGACACGGGCATCCATTCC
CGGGAGTGGGTCACCCAGGCCAGTGGGGTCTGGTTTGCAAAGAAGATCACTCAAGACTAT
GGGCAGGATGCAGCTTTCACCGCCATTCTCGACACCTTGGACATCTTCCTGGAGATCGTC
ACCAACCCTGATGGCTTTGCCTTCACGCACAGCACGAATCGCATGTGGCGCAAGACTCGG
TCCCACACAGCAGGCTCCCTCTGTATTGGCGTGGACCCCAACAGGAACTGGGACGCTGGC
TTTGGGTTGTCCGGAGCCAGCAGTAACCCCTGCTCGGAGACTTACCACGGCAAGTTTGCC
AATTCCGAAGTGGAGGTCAAGTCCATTGTAGACTTTGTGAAGGACCATGGGAACATCAAG
GCCTTCATCTCCATCCACAGCTACTCCCAGCTCCTCATGTATCCCTATGGCTACAAAACA
GAACCAGTCCCTGACCAGGATGAGCTGGATCAGCTTTCCAAGGCTGCTGTGACAGCCCTG
GCCTCTCTCTACGGGACCAAGTTCAACTATGGCAGCATCATCAAGGCAATTTATCAAGCC
AGTGGAAGCACTATTGACTGGACCTACAGCCAGGGCATCAAGTACTCCTTCACCTTCGAG
CTCCGGGACACTGGGCGCTATGGCTTCCTGCTGCCAGCCTCCCAGATCATCCCCACAGCC
AAGGAGACGTGGCTGGCGCTTCTGACCATCATGGAGCACACCCTGAATCACCCCTACTGA
PF00246
Peptidase_M14
PF02244
Propep_M14
function
peptidase activity
function
exopeptidase activity
function
carboxypeptidase activity
function
metallocarboxypeptidase activity
function
catalytic activity
function
carboxypeptidase A activity
function
hydrolase activity
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object