BioLiP

PDB

BioLiP

PDB CCD ID:

A1CAV

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O4

InChI:

InChI=1S/C19H21N3O4/c23-15-4-3-14(17(24)21-15)22-9-12-11(18(22)25)1-2-13-16(12)26-10-19(13)5-7-20-8-6-19/h1-2,14,20H,3-10H2,(H,21,23,24)/t14-/m0/s1

InChIKey:

PMZFUWXTXQRRQU-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(c3c1C(=O)N(C3)C4CCC(=O)NC4=O)OCC25CCNCC5
OpenEye OEToolkits 3.1.0.0	c1cc2c(c3c1C(=O)N(C3)[C@H]4CCC(=O)NC4=O)OCC25CCNCC5
CACTVS 3.385	O=C1CC[C@H](N2Cc3c4OCC5(CCNCC5)c4ccc3C2=O)C(=O)N1
ACDLabs 14.52	O=C1NC(=O)CCC1N1Cc2c3OCC4(CCNCC4)c3ccc2C1=O
CACTVS 3.385	O=C1CC[CH](N2Cc3c4OCC5(CCNCC5)c4ccc3C2=O)C(=O)N1

Name:

(3S)-3-(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).