BioLiP

PDB

BioLiP

PDB CCD ID:

5CH

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N2 O2 S

InChI:

InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

InChIKey:

MNJVRJDLRVPLFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C
CACTVS 3.341	Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O
ACDLabs 10.04	O=S(=O)(c3ccc(c2cc(Cl)cnc2c1cnc(cc1)C)cc3)C

Name:

5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine

ChEMBL:

CHEMBL416146

DrugBank:

DB01628

ZINC:

ZINC000000579472

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).