BioLiP

PDB

BioLiP

PDB CCD ID:

MT4

Number of entries in BioLiP:

Chemical formula:

C28 H22 F2 N4 O4

InChI:

InChI=1S/C28H22F2N4O4/c1-34-27(35)20(15-32-28(34)33-18-7-5-17(29)6-8-18)16-4-9-24(21(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-19(22)23/h4-15H,1-3H3,(H,32,33)

InChIKey:

DUTNABYDBFVZOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C4=CN=C(Nc3ccc(F)cc3)N(C4=O)C)c5
CACTVS 3.341	COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC
OpenEye OEToolkits 1.5.0	CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC

Name:

5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one

ChEMBL:

CHEMBL461831

ZINC:

ZINC000033969099

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).