BioLiP

PDB

BioLiP

PDB CCD ID:

581

Number of entries in BioLiP:

Chemical formula:

C13 H11 N3 O5

InChI:

InChI=1S/C13H11N3O5/c1-6(17)14-8-4-2-3-7(5-8)11-15-9(13(20)21)10(18)12(19)16-11/h2-5,18H,1H3,(H,14,17)(H,20,21)(H,15,16,19)

InChIKey:

YVWVRDSWELUHOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)Nc1cccc(c1)C2=NC(=C(C(=O)N2)O)C(=O)O
ACDLabs 12.01	O=C2C(O)=C(N=C(c1cccc(NC(=O)C)c1)N2)C(=O)O
CACTVS 3.370	CC(=O)Nc1cccc(c1)C2=NC(=C(O)C(=O)N2)C(O)=O

Name:

2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

ChEMBL:

CHEMBL2040562

ZINC:

ZINC000084704406

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).