BioLiP

PDB

BioLiP

PDB CCD ID:

JOE

Number of entries in BioLiP:

Chemical formula:

C12 H9 N3 O7

InChI:

InChI=1S/C12H9N3O7/c16-8-4-6(11(18)14-8)13-10(17)5-2-1-3-7(15(21)22)9(5)12(19)20/h1-3,6H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t6-/m0/s1

InChIKey:

DWGKCZUFQWKKEW-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2CC(=O)NC2=O
CACTVS 3.385	OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[CH]2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)NC2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)N[C@H]2CC(=O)NC2=O

Name:

2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid

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).