BioLiP

PDB

BioLiP

PDB CCD ID:

1M8

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N2 O2 S

InChI:

InChI=1S/C22H19ClN2O2S/c1-13-6-7-14(21(26)24-15-8-9-15)12-18(13)25-22(27)20-11-10-19(28-20)16-4-2-3-5-17(16)23/h2-7,10-12,15H,8-9H2,1H3,(H,24,26)(H,25,27)

InChIKey:

BHSHXBRDUHHNCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ccc(cc1NC(=O)c2sc(cc2)c3ccccc3Cl)C(=O)NC4CC4
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1NC(=O)c2ccc(s2)c3ccccc3Cl)C(=O)NC4CC4
ACDLabs 12.01	O=C(c2sc(c1c(Cl)cccc1)cc2)Nc4cc(C(=O)NC3CC3)ccc4C

Name:

5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide

ChEMBL:

CHEMBL2401983

ZINC:

ZINC000095921145

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).