BioLiP

PDB

BioLiP

PDB CCD ID:

JVK

Number of entries in BioLiP:

Chemical formula:

C13 H16 Cl N O3 S

InChI:

InChI=1S/C13H16ClNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1

InChIKey:

IKYARSKDJJAPDW-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)O)NC(=O)CSc1ccc(cc1)Cl
CACTVS 3.385	CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)O)NC(=O)CSc1ccc(cc1)Cl

Name:

(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid

ChEMBL:

CHEMBL4858184

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).