BioLiP

PDB

BioLiP

PDB CCD ID:

K7Z

Number of entries in BioLiP:

Chemical formula:

C14 H18 Cl N O3 S

InChI:

InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1

InChIKey:

ZRYCUODJUIAJCI-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)O)NC(=O)CCSc1ccc(cc1)Cl
CACTVS 3.385	CC(C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)O)NC(=O)CCSc1ccc(cc1)Cl

Name:

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

ChEMBL:

CHEMBL4851585

ZINC:

ZINC000033456175

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).