BioLiP

PDB

BioLiP

PDB CCD ID:

LWK

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O3

InChI:

InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)26-23)28-16-20-14-19(6-7-21(20)25(28)31)18-10-12-27(13-11-18)15-17-4-2-1-3-5-17/h1-7,14,18,22H,8-13,15-16H2,(H,26,29,30)/t22-/m0/s1

InChIKey:

OMISHRJQMYQPMG-QFIPXVFZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1CCN(Cc2ccccc2)CC1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCC(CC2)c3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O
CACTVS 3.385	O=C1CC[CH](N2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCC(CC2)c3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O
CACTVS 3.385	O=C1CC[C@H](N2Cc3cc(ccc3C2=O)C4CCN(CC4)Cc5ccccc5)C(=O)N1

Name:

(3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

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).