BioLiP

PDB

BioLiP

PDB CCD ID:

ZOQ

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O3 S

InChI:

InChI=1S/C19H20N4O3S/c1-23(2)27(25,26)14-5-3-4-13(8-14)16-10-20-17-11-21-18(9-15(16)17)22-19(24)12-6-7-12/h3-5,8-12,20H,6-7H2,1-2H3,(H,21,22,24)

InChIKey:

MWLYDRPVHZEGMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)S(=O)(=O)c1cccc(c1)c2c[nH]c3c2cc(nc3)NC(=O)C4CC4
CACTVS 3.385	CN(C)[S](=O)(=O)c1cccc(c1)c2c[nH]c3cnc(NC(=O)C4CC4)cc23
ACDLabs 12.01	CN(C)S(=O)(=O)c1cccc(c1)c1c[NH]c2cnc(cc21)NC(=O)C1CC1

Name:

N-{(3P)-3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-5-yl}cyclopropanecarboxamide

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).