BioLiP

PDB

BioLiP

PDB CCD ID:

S50

Number of entries in BioLiP:

Chemical formula:

C16 H19 N5 O2 S

InChI:

InChI=1S/C16H19N5O2S/c1-11-8-15(21(19-11)14-4-2-3-5-14)24(22,23)20-13-9-12-6-7-17-16(12)18-10-13/h6-10,14,20H,2-5H2,1H3,(H,17,18)

InChIKey:

RJFXVLMCNRXHDX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(n(n1)C2CCCC2)[S](=O)(=O)Nc3cnc4[nH]ccc4c3
OpenEye OEToolkits 2.0.7	Cc1cc(n(n1)C2CCCC2)S(=O)(=O)Nc3cc4cc[nH]c4nc3
ACDLabs 12.01	O=S(=O)(Nc1cc2cc[NH]c2nc1)c1cc(C)nn1C1CCCC1

Name:

1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide

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).