Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06951"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Benzenesulfonamides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzenesulfonamides
Alpha Amino Acids and Derivatives
Toluenes
Amino Fatty Acids
Dicarboxylic Acids and Derivatives
Sulfonyls
Sulfonamides
Polyols
Enolates
Carboxylic Acids
Polyamines
succinic_acid
toluene
dicarboxylic acid derivative
sulfonamide
sulfonic acid derivative
sulfonyl
polyol
carboxylic acid derivative
enolate
polyamine
carboxylic acid
amine
alcohol
organonitrogen compound
logP
0.28
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
5.19e-01 g/l
ALOGPS
logP
1.71
ChemAxon
IUPAC Name
(2R,3S)-2-ethyl-3-[(4-methylbenzene)sulfonamido]butanedioic acid
ChemAxon
Traditional IUPAC Name
(2R,3S)-2-ethyl-3-(4-methylbenzenesulfonamido)butanedioic acid
ChemAxon
Molecular Weight
315.342
ChemAxon
Monoisotopic Weight
315.077657971
ChemAxon
SMILES
[H][C@](CC)(C(O)=O)[C@]([H])(NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O
ChemAxon
Molecular Formula
C13H17NO6S
ChemAxon
InChI
InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
ChemAxon
InChIKey
InChIKey=KPHLTCNXHCHMOW-MNOVXSKESA-N
ChemAxon
Polar Surface Area (PSA)
120.77
ChemAxon
Refractivity
73.94
ChemAxon
Polarizability
29.73
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.15
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
444650
PubChem Substance
99443422
ChemSpider
392521
PDB
2BL
BE0003758
Chymotrypsin-like elastase family member 1
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
Chymotrypsin-like elastase family member 1
Involved in calcium ion binding
Acts upon elastin
CELA1
12q13
Secreted
None
8.38
27798.0
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:3308
GeneCards
CELA1
GenBank Gene Database
AF120493
GenBank Protein Database
4731318
UniProtKB
Q9UNI1
UniProt Accession
CELA1_HUMAN
Elastase-1
>Chymotrypsin-like elastase family member 1
MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT
AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS
VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS
YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV
FTQVSAYISWINNVIASN
>777 bp
ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC
GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT
GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA
GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG
AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC
TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC
GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT
AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC
CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC
TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT
GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC
CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC
TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA
PF00089
Trypsin
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic 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/guidelines3/drugbank_small.nt
The resource does not appear as an object