Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07899"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acid Amides
Amphetamines and Derivatives
Secondary Carboxylic Acid Amides
Ketones
Enolates
Carboxylic Acids
Polyamines
Organochlorides
Alkyl Chlorides
amphetamine or derivative
benzene
ketone
secondary carboxylic acid amide
carboxamide group
enolate
polyamine
carboxylic acid
organochloride
organohalogen
amine
carbonyl group
organonitrogen compound
alkyl halide
alkyl chloride
logP
1.28
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
3.74e-02 g/l
ALOGPS
logP
1.46
ChemAxon
IUPAC Name
(2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide
ChemAxon
Traditional IUPAC Name
(2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide
ChemAxon
Molecular Weight
324.803
ChemAxon
Monoisotopic Weight
324.124070255
ChemAxon
SMILES
[H][C@@](C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)CCCl
ChemAxon
Molecular Formula
C16H21ClN2O3
ChemAxon
InChI
InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1
ChemAxon
InChIKey
InChIKey=WABWAIGLGFELMI-FZMZJTMJSA-N
ChemAxon
Polar Surface Area (PSA)
75.27
ChemAxon
Refractivity
84.86
ChemAxon
Polarizability
33.75
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
12
ChemAxon
pKa (strongest basic)
-1.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937104
PubChem Substance
99444370
PDB
HIN
BE0003531
Chymotrypsinogen B
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
Chymotrypsinogen B
Preferential cleavage:Tyr-|-Xaa, Trp-|-Xaa, Phe-|-Xaa, Leu-|-Xaa
CTRB1
16q23-q24.1
Secreted, extracellular space
None
7.17
27870.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2521
GenAtlas
CTRB1
GeneCards
CTRB1
GenBank Gene Database
BC005385
UniProtKB
P17538
UniProt Accession
CTRB1_HUMAN
Contains: RecName: Chymotrypsin B chain A
Contains: RecName: Chymotrypsin B chain B
Contains: RecName: Chymotrypsin B chain C
>Chymotrypsinogen B
MAFLWLLSCWALLGTTFGCGVPAIHPVLSGLSRIVNGEDAVPGSWPWQVSLQDKTGFHFC
GGSLISEDWVVTAAHCGVRTSDVVVAGEFDQGSDEENIQVLKIAKVFKNPKFSILTVNND
ITLLKLATPARFSQTVSAVCLPSADDDFPAGTLCATTGWGKTKYNANKTPDKLQQAALPL
LSNAECKKSWGRRITDVMICAGASGVSSCMGDSGGPLVCQKDGAWTLVGIVSWGSDTCST
SSPGVYARVTKLIPWVQKILAAN
PF00089
Trypsin
function
catalytic activity
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
| rdfs:label |
"(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object