BioLiP

PDB

BioLiP

PDB CCD ID:

A1IV3

Number of entries in BioLiP:

Chemical formula:

C23 H31 N3 O3 S

InChI:

InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m1/s1

InChIKey:

OVTXOMMQHRIKGL-NHCUHLMSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccccc1N2CCN(CC2)C3CCCCC3NS(=O)(=O)c4ccccc4
CACTVS 3.385	COc1ccccc1N2CCN(CC2)[CH]3CCCC[CH]3N[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7	COc1ccccc1N2CCN(CC2)[C@@H]3CCCC[C@H]3NS(=O)(=O)c4ccccc4
CACTVS 3.385	COc1ccccc1N2CCN(CC2)[C@@H]3CCCC[C@H]3N[S](=O)(=O)c4ccccc4

Name:

N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide

ChEMBL:

CHEMBL4851704

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).