BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8N

Number of entries in BioLiP:

Chemical formula:

C26 H27 N3 O4

InChI:

InChI=1S/C26H27N3O4/c30-22-9-8-21(24(31)27-22)29-15-19-18(25(29)32)6-7-20-23(19)33-16-26(20)10-12-28(13-11-26)14-17-4-2-1-3-5-17/h1-7,21H,8-16H2,(H,27,30,31)/t21-/m0/s1

InChIKey:

HZXUBAMXBADXJI-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5=O)C6CCC(=O)NC6=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5=O)[C@H]6CCC(=O)NC6=O
ACDLabs 14.52	O=C1NC(=O)CCC1N1Cc2c3OCC4(CCN(CC4)Cc4ccccc4)c3ccc2C1=O
CACTVS 3.385	O=C1CC[CH](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1
CACTVS 3.385	O=C1CC[C@H](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1

Name:

(3S)-3-(1'-benzyl-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-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).