BioLiP

PDB

BioLiP

PDB CCD ID:

JOH

Number of entries in BioLiP:

Chemical formula:

C12 H7 N3 O6

InChI:

InChI=1S/C12H7N3O6/c16-8-4-7(10(17)13-8)14-11(18)5-2-1-3-6(15(20)21)9(5)12(14)19/h1-3,7H,4H2,(H,13,16,17)/t7-/m0/s1

InChIKey:

NSOHSQDNWATGPD-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3CC(=O)NC3=O
CACTVS 3.385	[O-][N+](=O)c1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O
CACTVS 3.385	[O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12

Name:

2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-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).