BioLiP

PDB

BioLiP

PDB CCD ID:

A8H

Number of entries in BioLiP:

Chemical formula:

C14 H15 N O2

InChI:

InChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)/t10-,11-,12+/m0/s1

InChIKey:

SHLALXCFPAKZHG-SDDRHHMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C2CCC3C(C2)C(=O)NC3=O
CACTVS 3.385	O=C1NC(=O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)[C@H]2CC[C@H]3[C@@H](C2)C(=O)NC3=O
CACTVS 3.385	O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc3

Name:

(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-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).