BioLiP

PDB

BioLiP

PDB CCD ID:

RMZ

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O

InChI:

InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1

InChIKey:

WQEPZBNLBWDIRZ-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C)N2CCN(CC2)CC[C@H]3c4ccccc4C(=O)N3
CACTVS 3.385	Cc1ccc(cc1C)N2CCN(CC[CH]3NC(=O)c4ccccc34)CC2
CACTVS 3.385	Cc1ccc(cc1C)N2CCN(CC[C@@H]3NC(=O)c4ccccc34)CC2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C)N2CCN(CC2)CCC3c4ccccc4C(=O)N3

Name:

(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one;
3-(2-(4-(3,4-Dimethylphenyl)piperazin-1-yl)ethyl)isoindolin-1-one

ChEMBL:

CHEMBL37170

ZINC:

ZINC000003827164

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).