BioLiP

PDB

BioLiP

PDB CCD ID:

HJW

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N O3 S

InChI:

InChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3/t12-/m0/s1

InChIKey:

XYAGVCFCNDDPMS-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)C(C)N(c1c(cccc1Cl)C)C(=O)c2cccs2
CACTVS 3.385	CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl
OpenEye OEToolkits 2.0.6	CCOC(=O)[C@H](C)N(c1c(cccc1Cl)C)C(=O)c2cccs2
CACTVS 3.385	CCOC(=O)[CH](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl

Name:

ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate

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).