BioLiP

PDB

BioLiP

PDB CCD ID:

AWA

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O4

InChI:

InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-5,9H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m1/s1

InChIKey:

MTFBEIOPWWFNND-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O
CACTVS 3.385	COc1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(O)=O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)[C@H]2CC(=NC(=O)N2)C(=O)O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C2CC(=NC(=O)N2)C(=O)O

Name:

(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic 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).