BioLiP

PDB

BioLiP

PDB CCD ID:

AK8

Number of entries in BioLiP:

Chemical formula:

C25 H21 F3 N6 O2

InChI:

InChI=1S/C25H21F3N6O2/c1-15-13-18(33-24(35)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)36-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,35)

InChIKey:

INFGJUQNPPGDNS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc3ncccc3c2nc(ncc2)NC)c(c4)C
OpenEye OEToolkits 1.5.0	Cc1cc(ccc1Oc2c(cccn2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F
CACTVS 3.341	CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3C

Name:

1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

ChEMBL:

CHEMBL468612

ZINC:

ZINC000039187994

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).