BioLiP

PDB

BioLiP

PDB CCD ID:

U3A

Number of entries in BioLiP:

Chemical formula:

C20 H17 F3 N4 O4

InChI:

InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-4-2-3-5-13(12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)

InChIKey:

AUIOMZXCKKSZAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NCCc3ccnc(c3)OC)=O
OpenEye OEToolkits 2.0.7	COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O
CACTVS 3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1

Name:

5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-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).