BioLiP

PDB

BioLiP

PDB CCD ID:

SK4

Number of entries in BioLiP:

Chemical formula:

C18 H17 N3 O4 S

InChI:

InChI=1S/C18H17N3O4S/c1-25-12-5-3-4-11(8-12)21-17-14-9-13(26(2,23)24)6-7-16(14)20-10-15(17)18(19)22/h3-10H,1-2H3,(H2,19,22)(H,20,21)

InChIKey:

SEAXCOHUTXPNQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O)(=O)C
CACTVS 3.341	COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)(=O)=O)C(N)=O)c1
ACDLabs 10.04	O=S(=O)(c1ccc2ncc(c(c2c1)Nc3cccc(OC)c3)C(=O)N)C

Name:

4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide

ChEMBL:

CHEMBL462150

ZINC:

ZINC000040395679

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).