BioLiP

PDB

BioLiP

PDB CCD ID:

2KA

Number of entries in BioLiP:

Chemical formula:

C7 H6 N4 O3

InChI:

InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)

InChIKey:

XIUIRSLBMMTDSK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1
ACDLabs 12.01	O=C(O)c1cnc2N=C(N)NC(=O)c12
OpenEye OEToolkits 1.7.6	c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O

Name:

2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

ZINC:

ZINC000045800802

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).