BioLiP

PDB

BioLiP

PDB CCD ID:

L9C

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl2 N2 O3 S

InChI:

InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m0/s1

InChIKey:

UNVKYJSNMVDZJE-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1Cl)N([C@@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl
CACTVS 3.385	COc1ccc(cc1Cl)N([C@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
CACTVS 3.385	COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
ACDLabs 12.01	O=C(CCl)N(C(c1cccs1)C(=O)NCCc1ccccc1)c1ccc(OC)c(Cl)c1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl

Name:

2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide

ZINC:

ZINC000003034974

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).