BioLiP

PDB

BioLiP

PDB CCD ID:

R1D

Number of entries in BioLiP:

Chemical formula:

C21 H18 F3 N3 O5

InChI:

InChI=1S/C21H18F3N3O5/c1-32-15-10-11(6-7-14(15)28)8-9-25-19(30)16-17(29)20(31)27-18(26-16)12-4-2-3-5-13(12)21(22,23)24/h2-7,10,28-29H,8-9H2,1H3,(H,25,30)(H,26,27,31)

InChIKey:

ZKWBUWGFQUVQAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F)F)NC(C=3O)=O)=O)O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O
CACTVS 3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C(F)(F)F)ccc1O

Name:

5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-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).