BioLiP

PDB

BioLiP

PDB CCD ID:

JOB

Number of entries in BioLiP:

Chemical formula:

C12 H9 N3 O4

InChI:

InChI=1S/C12H9N3O4/c13-5-1-2-6-7(3-5)12(19)15(11(6)18)8-4-9(16)14-10(8)17/h1-3,8H,4,13H2,(H,14,16,17)/t8-/m0/s1

InChIKey:

ZQAUOFWDVHCTPN-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1N)C(=O)N(C2=O)[C@H]3CC(=O)NC3=O
CACTVS 3.385	Nc1ccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c2c1
CACTVS 3.385	Nc1ccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1N)C(=O)N(C2=O)C3CC(=O)NC3=O

Name:

5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-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).