BioLiP

PDB

BioLiP

PDB CCD ID:

066

Number of entries in BioLiP:

Chemical formula:

C27 H26 N4 O5 S

InChI:

InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)

InChIKey:

JFHROPTYMMSOLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C
OpenEye OEToolkits 1.5.0	Cc1cc(cc2c1ncc(c2Nc3cccc(c3)OC)C(=O)N)S(=O)(=O)c4cccc(c4)C(=O)N(C)C
CACTVS 3.341	COc1cccc(Nc2c(cnc3c(C)cc(cc23)[S](=O)(=O)c4cccc(c4)C(=O)N(C)C)C(N)=O)c1

Name:

6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide

ChEMBL:

CHEMBL570015

DrugBank:

DB12137

ZINC:

ZINC000006717510

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).