BioLiP

PDB

BioLiP

PDB CCD ID:

A1IS9

Number of entries in BioLiP:

Chemical formula:

C21 H27 N3 O3 S

InChI:

InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1

InChIKey:

WNUQCGWXPNGORO-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCOC2CCN3CCN(CC3)c4ccc(cc4)S(=O)(=O)N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCO[C@H]2CCN3CCN(CC3)c4ccc(cc4)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC[C@@H]3OCCc4ccccc34)CC2
CACTVS 3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC[CH]3OCCc4ccccc34)CC2

Name:

Sonepiprazole;
4-[4-[2-[(1S})-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide

ChEMBL:

CHEMBL69759

DrugBank:

DB21014

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).