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BioLiP

PDB CCD ID: 3FP
Number of entries in BioLiP: 1
Chemical formula: C22 H23 F4 N5 O2
InChI: InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
InChIKey: OSCWQKTUILTARV-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O
CACTVS 3.341CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1
OpenEye OEToolkits 1.5.0CN(C)C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1
ACDLabs 10.04FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
Name:(2R)-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
DrugBank: DB07054
ZINC: ZINC000013537904
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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