BioLiP

PDB

BioLiP

PDB CCD ID:

E8D

Number of entries in BioLiP:

Chemical formula:

C18 H13 F2 N5 O2

InChI:

InChI=1S/C18H13F2N5O2/c19-12-6-10(7-13(20)16(12)27)22-18-21-8-14-17(24-18)25(9-15(26)23-14)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,23,26)(H,21,22,24)

InChIKey:

LGIWSHCSALMSPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c23cnc(Nc1cc(c(c(c1)F)O)F)nc2N(CC(N3)=O)c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)Nc4cc(c(c(c4)F)O)F
CACTVS 3.385	Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F

Name:

2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one

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).