BioLiP

PDB

BioLiP

PDB CCD ID:

LWW

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O3 S

InChI:

InChI=1S/C21H17N3O3S/c25-21(20-12-16-14-22-11-10-19(16)24-20)23-13-15-6-8-18(9-7-15)28(26,27)17-4-2-1-3-5-17/h1-12,14,24H,13H2,(H,23,25)

InChIKey:

LGQSNALVWIMFPP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnccc4[nH]3
CACTVS 3.385	O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3[nH]c4ccncc4c3
ACDLabs 12.01	O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c4cc3c(ccnc3)n4

Name:

N-(4-(phenylsulfonyl)benzyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

ChEMBL:

CHEMBL2419503

ZINC:

ZINC000095920881

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).