BioLiP

PDB

BioLiP

PDB CCD ID:

FWM

Number of entries in BioLiP:

Chemical formula:

C21 H27 N3 O3 S

InChI:

InChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2

InChIKey:

CUMYYEWYWPAOFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CN(CCN1C(=O)CC2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
CACTVS 3.385	O=C(CC1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
OpenEye OEToolkits 2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)CC4CCCCC4

Name:

2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one

ChEMBL:

CHEMBL4513396

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).