BioLiP

PDB

BioLiP

PDB CCD ID:

3FQ

Number of entries in BioLiP:

Chemical formula:

C22 H25 F4 N5 O3

InChI:

InChI=1S/C22H25F4N5O3/c1-31(2)11-16(32)12-34-17-6-4-15(5-7-17)29-20-10-21(33,28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,29-30,32-33H,11-12H2,1-2H3,(H,27,28)/t16-,21+/m0/s1

InChIKey:

NCMGCAICQSAQFF-HRAATJIYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)C[C@@H](COc1ccc(cc1)NC2=CC(N=CN2)(Nc3cc(ccc3F)C(F)(F)F)O)O
CACTVS 3.341	CN(C)C[CH](O)COc1ccc(NC2=C[C](O)(Nc3cc(ccc3F)C(F)(F)F)N=CN2)cc1
ACDLabs 10.04	FC(F)(F)c1cc(c(F)cc1)NC3(O)N=CNC(Nc2ccc(OCC(O)CN(C)C)cc2)=C3
CACTVS 3.341	CN(C)C[C@H](O)COc1ccc(NC2=C[C@](O)(Nc3cc(ccc3F)C(F)(F)F)N=CN2)cc1
OpenEye OEToolkits 1.5.0	CN(C)CC(COc1ccc(cc1)NC2=CC(N=CN2)(Nc3cc(ccc3F)C(F)(F)F)O)O

Name:

(2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL;
1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL

ZINC:

ZINC000034920519

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).