BioLiP

PDB

BioLiP

PDB CCD ID:

AII

Number of entries in BioLiP:

Chemical formula:

C8 H10 N2 O4

InChI:

InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)

InChIKey:

BGPZYJSOTDBJMV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCCc1nc(C(=O)O)c([NH]1)C(=O)O
CACTVS 3.385	CCCc1[nH]c(C(O)=O)c(n1)C(O)=O
OpenEye OEToolkits 2.0.7	CCCc1[nH]c(c(n1)C(=O)O)C(=O)O

Name:

2-propyl-1H-imidazole-4,5-dicarboxylic 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).