BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYF

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O2

InChI:

InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+

InChIKey:

CIFFBTOJCKSRJY-OLQVQODUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NC(=O)C2CC=CCC12
CACTVS 3.385	O=C1NC(=O)[C@@H]2CC=CC[C@H]12
OpenEye OEToolkits 2.0.7	C1C=CC[C@H]2[C@@H]1C(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1C=CCC2C1C(=O)NC2=O
CACTVS 3.385	O=C1NC(=O)[CH]2CC=CC[CH]12

Name:

(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

ChEMBL:

CHEMBL3186573

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).