BioLiP

PDB

BioLiP

PDB CCD ID:

9LM

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O3 S2

InChI:

InChI=1S/C21H23N3O3S2/c1-15(2)22-21(25)24-18(16-7-4-3-5-8-16)13-17-10-11-23(14-19(17)24)29(26,27)20-9-6-12-28-20/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,22,25)

InChIKey:

TYBYSTDSEWDDKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cc2CCN(Cc2n1C(=O)NC(C)C)S(=O)(c3cccs3)=O)c4ccccc4
CACTVS 3.385	CC(C)NC(=O)n1c2CN(CCc2cc1c3ccccc3)[S](=O)(=O)c4sccc4
OpenEye OEToolkits 2.0.6	CC(C)NC(=O)n1c(cc2c1CN(CC2)S(=O)(=O)c3cccs3)c4ccccc4

Name:

2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide

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).