BioLiP

PDB

BioLiP

PDB CCD ID:

JO8

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O5

InChI:

InChI=1S/C12H11N3O5/c13-6-3-1-2-5(12(19)20)9(6)11(18)14-7-4-8(16)15-10(7)17/h1-3,7H,4,13H2,(H,14,18)(H,19,20)(H,15,16,17)/t7-/m0/s1

InChIKey:

OHXATMBWWVLISO-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)N)C(=O)NC2CC(=O)NC2=O)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)N)C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O
CACTVS 3.385	Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(=O)NC2=O
CACTVS 3.385	Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC(=O)NC2=O

Name:

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