BioLiP

PDB

BioLiP

PDB CCD ID:

P9M

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O3 S

InChI:

InChI=1S/C17H22N2O3S/c1-11-8-9-14(17-12(2)18-22-13(17)3)10-16(11)23(20,21)19-15-6-4-5-7-15/h8-10,15,19H,4-7H2,1-3H3

InChIKey:

YTFPNQZFSVSZGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C
ACDLabs 12.01	O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3CCCC3

Name:

N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide

ChEMBL:

CHEMBL2181721

ZINC:

ZINC000064837476

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).