BioLiP

PDB

BioLiP

PDB CCD ID:

A1CNP

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O4

InChI:

InChI=1S/C25H27N3O4/c29-22-9-8-21(23(30)26-22)28-16-18-14-19(6-7-20(18)24(28)31)25(32)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,32H,8-13,15-16H2,(H,26,29,30)/t21-/m0/s1

InChIKey:

JLBQVXKEOWCSBT-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CN2CCC(CC2)(c3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O)O
CACTVS 3.385	OC1(CCN(CC1)Cc2ccccc2)c3ccc4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O
CACTVS 3.385	OC1(CCN(CC1)Cc2ccccc2)c3ccc4C(=O)N(Cc4c3)[CH]5CCC(=O)NC5=O
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CN2CCC(CC2)(c3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O)O
ACDLabs 14.52	O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1(O)CCN(Cc2ccccc2)CC1

Name:

(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-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).