BioLiP

PDB

BioLiP

PDB CCD ID:

WTG

Number of entries in BioLiP:

Chemical formula:

C20 H18 F N3 O5

InChI:

InChI=1S/C20H18FN3O5/c1-29-15-10-11(6-7-14(15)25)8-9-22-19(27)16-17(26)20(28)24-18(23-16)12-4-2-3-5-13(12)21/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,23,24,28)

InChIKey:

HSBCFDIQFPZSGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3F)O
CACTVS 3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3F)ccc1O
ACDLabs 12.01	c3c(c(OC)cc(CCNC(=O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O

Name:

2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide

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).