BioLiP

PDB

BioLiP

PDB CCD ID:

N48

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O4 S

InChI:

InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3

InChIKey:

OHKRNOLZIOHQBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C
CACTVS 3.385	COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N
ACDLabs 12.01	O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC

Name:

4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide

ChEMBL:

CHEMBL4096095

ZINC:

ZINC000584905781

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).