BioLiP

PDB

BioLiP

PDB CCD ID:

8NM

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4 S

InChI:

InChI=1S/C21H19N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h3-13,22-23H,1-2H3

InChIKey:

JEALBKSAOZOBET-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(c(cc1NS(C)(=O)=O)C3=CN(C)C(c2c3ccn2)=O)Oc4ccccc4
CACTVS 3.385	CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
OpenEye OEToolkits 2.0.6	CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C

Name:

N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide

ChEMBL:

CHEMBL3970220

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).