BioLiP

PDB

BioLiP

PDB CCD ID:

JO5

Number of entries in BioLiP:

Chemical formula:

C12 H9 N3 O4

InChI:

InChI=1S/C12H9N3O4/c13-6-3-1-2-5-9(6)12(19)15(11(5)18)7-4-8(16)14-10(7)17/h1-3,7H,4,13H2,(H,14,16,17)/t7-/m0/s1

InChIKey:

MSHTVRYXGFREAN-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)N)C(=O)N(C2=O)C3CC(=O)NC3=O
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CC(=O)NC3=O
CACTVS 3.385	Nc1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12

Name:

4-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).