Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08640"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Beta Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Benzenesulfonamides
Toluenes
Sulfonamides
Sulfonyls
Enolates
Carboxylic Acids
Polyamines
Aldehydes
Alcohols and Polyols
toluene
benzene
sulfonamide
sulfonyl
sulfonic acid derivative
enolate
carboxylic acid
polyamine
organonitrogen compound
amine
alcohol
aldehyde
logP
0.43
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
1.20e+00 g/l
ALOGPS
logP
1.53
ChemAxon
IUPAC Name
(2S,3S)-3-formyl-2-[(4-methylbenzene)sulfonamidomethyl]pentanoic acid
ChemAxon
Traditional IUPAC Name
(2S,3S)-3-formyl-2-(4-methylbenzenesulfonamidomethyl)pentanoic acid
ChemAxon
Molecular Weight
313.369
ChemAxon
Monoisotopic Weight
313.098393413
ChemAxon
SMILES
[H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O
ChemAxon
Molecular Formula
C14H19NO5S
ChemAxon
InChI
InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
ChemAxon
InChIKey
InChIKey=IDDWUPNJUMHKFQ-DGCLKSJQSA-N
ChemAxon
Polar Surface Area (PSA)
100.54
ChemAxon
Refractivity
78.03
ChemAxon
Polarizability
31.01
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.58
ChemAxon
pKa (strongest basic)
-7
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
6323526
PubChem Substance
99445111
ChemSpider
4883462
PDB
TPX
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
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object