data_MFP
# 
_chem_comp.id                                    MFP 
_chem_comp.name                                  ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 Br N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        511.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MFP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1H07 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MFP C22  C22  C  0 1 Y N N 4.559  26.648 6.084  0.298  1.269  3.403  C22  MFP 1  
MFP C1   C1   C  0 1 Y N N 0.307  32.440 7.568  1.578  0.289  -1.242 C1   MFP 2  
MFP C5   C5   C  0 1 Y N N 1.706  30.646 7.287  -0.270 -0.701 -0.289 C5   MFP 3  
MFP C4   C4   C  0 1 Y N N 0.796  29.852 8.115  -0.686 -1.117 -1.551 C4   MFP 4  
MFP C3   C3   C  0 1 Y N N -0.365 30.462 8.643  0.102  -0.785 -2.647 C3   MFP 5  
MFP C11  C11  C  0 1 Y N N -0.783 25.633 11.190 2.117  -0.164 -7.188 C11  MFP 6  
MFP C10  C10  C  0 1 Y N N -0.279 26.768 11.855 1.106  0.687  -6.782 C10  MFP 7  
MFP C9   C9   C  0 1 Y N N -0.463 28.062 11.312 0.309  0.352  -5.704 C9   MFP 8  
MFP C8   C8   C  0 1 Y N N -1.165 28.267 10.079 0.532  -0.837 -5.021 C8   MFP 9  
MFP C12  C12  C  0 1 Y N N -1.483 25.800 9.960  2.336  -1.352 -6.513 C12  MFP 10 
MFP C17  C17  C  0 1 N N N -2.683 31.550 10.745 -2.650 -1.165 -3.647 C17  MFP 11 
MFP C16  C16  C  0 1 N N N -2.652 30.373 9.956  -1.498 -1.945 -4.128 C16  MFP 12 
MFP C13  C13  C  0 1 Y N N -1.672 27.108 9.406  1.547  -1.690 -5.432 C13  MFP 13 
MFP C15  C15  C  0 1 N N N -0.578 24.247 11.799 2.980  0.200  -8.368 C15  MFP 14 
MFP C20  C20  C  0 1 Y N N 3.444  28.689 6.858  -0.654 -0.491 2.084  C20  MFP 15 
MFP N2   N2   N  0 1 Y N N -0.580 31.777 8.331  1.219  -0.085 -2.452 N2   MFP 16 
MFP N6   N6   N  0 1 Y N N 1.427  31.937 7.036  0.856  -0.000 -0.179 N6   MFP 17 
MFP N7   N7   N  0 1 N N N -1.380 29.680 9.513  -0.268 -1.176 -3.926 N7   MFP 18 
MFP BR   BR   BR 0 0 N N N 0.252  29.517 12.297 -1.071 1.518  -5.149 BR   MFP 19 
MFP N18  N18  N  0 1 N N N -2.722 32.514 11.392 -3.539 -0.562 -3.276 N18  MFP 20 
MFP N19  N19  N  0 1 N N N 2.940  30.053 6.712  -1.022 -1.006 0.835  N19  MFP 21 
MFP C21  C21  C  0 1 Y N N 4.143  27.991 5.832  -0.064 0.762  2.171  C21  MFP 22 
MFP C23  C23  C  0 1 Y N N 4.261  26.068 7.350  0.073  0.527  4.553  C23  MFP 23 
MFP C24  C24  C  0 1 Y N N 3.583  26.799 8.318  -0.511 -0.727 4.466  C24  MFP 24 
MFP C25  C25  C  0 1 Y N N 3.192  28.076 8.079  -0.879 -1.234 3.235  C25  MFP 25 
MFP O26  O26  O  0 1 N N N 4.616  24.759 7.655  0.431  1.027  5.766  O26  MFP 26 
MFP C27  C27  C  0 1 N N N 4.094  24.076 8.839  0.075  0.043  6.740  C27  MFP 27 
MFP C28  C28  C  0 1 N N R 4.598  22.644 8.976  0.453  0.547  8.134  C28  MFP 28 
MFP C29  C29  C  0 1 N N N 5.906  22.491 9.797  0.073  -0.506 9.177  C29  MFP 29 
MFP N30  N30  N  0 1 N N N 5.852  21.495 10.908 0.410  -0.011 10.518 N30  MFP 30 
MFP C31  C31  C  0 1 N N N 5.666  22.088 12.256 -0.615 0.977  10.874 C31  MFP 31 
MFP C32  C32  C  0 1 N N N 6.972  20.510 10.873 0.243  -1.143 11.440 C32  MFP 32 
MFP O33  O33  O  0 1 N N N 3.551  21.839 9.541  1.861  0.785  8.190  O33  MFP 33 
MFP H22  H22  H  0 1 N N N 5.100  26.072 5.314  0.757  2.245  3.472  H22  MFP 34 
MFP H1   H1   H  0 1 N N N 0.090  33.501 7.361  2.490  0.855  -1.118 H1   MFP 35 
MFP H4   H4   H  0 1 N N N 1.014  28.791 8.324  -1.597 -1.683 -1.675 H4   MFP 36 
MFP H10  H10  H  0 1 N N N 0.264  26.647 12.807 0.937  1.614  -7.310 H10  MFP 37 
MFP H12  H12  H  0 1 N N N -1.882 24.918 9.432  3.126  -2.015 -6.833 H12  MFP 38 
MFP H161 1H16 H  0 0 N N N -3.273 29.611 10.482 -1.622 -2.160 -5.190 H161 MFP 39 
MFP H162 2H16 H  0 0 N N N -3.248 30.581 9.037  -1.437 -2.882 -3.574 H162 MFP 40 
MFP H13  H13  H  0 1 N N N -2.213 27.224 8.452  1.720  -2.617 -4.905 H13  MFP 41 
MFP H151 1H15 H  0 0 N N N -0.977 23.349 11.273 2.531  -0.189 -9.281 H151 MFP 42 
MFP H152 2H15 H  0 0 N N N -0.977 24.254 12.840 3.060  1.285  -8.437 H152 MFP 43 
MFP H153 3H15 H  0 0 N N N 0.512  24.097 11.981 3.973  -0.229 -8.238 H153 MFP 44 
MFP H19  H19  H  0 1 N N N 3.509  30.678 6.142  -1.802 -1.577 0.756  H19  MFP 45 
MFP H21  H21  H  0 1 N N N 4.358  28.476 4.865  0.110  1.340  1.276  H21  MFP 46 
MFP H24  H24  H  0 1 N N N 3.360  26.335 9.293  -0.685 -1.305 5.362  H24  MFP 47 
MFP H25  H25  H  0 1 N N N 2.665  28.638 8.868  -1.338 -2.209 3.168  H25  MFP 48 
MFP H271 1H27 H  0 0 N N N 2.980  24.108 8.857  0.609  -0.883 6.531  H271 MFP 49 
MFP H272 2H27 H  0 0 N N N 4.309  24.663 9.763  -0.998 -0.137 6.698  H272 MFP 50 
MFP H28  H28  H  0 1 N N N 4.800  22.260 7.949  -0.080 1.474  8.343  H28  MFP 51 
MFP H291 1H29 H  0 0 N N N 6.230  23.483 10.189 0.622  -1.426 8.980  H291 MFP 52 
MFP H292 2H29 H  0 0 N N N 6.759  22.260 9.117  -0.997 -0.703 9.121  H292 MFP 53 
MFP H311 1H31 H  0 0 N N N 5.626  21.344 13.086 -0.408 1.376  11.867 H311 MFP 54 
MFP H312 2H31 H  0 0 N N N 4.760  22.738 12.273 -0.604 1.789  10.147 H312 MFP 55 
MFP H313 3H31 H  0 0 N N N 6.453  22.851 12.457 -1.596 0.501  10.871 H313 MFP 56 
MFP H321 1H32 H  0 0 N N N 6.932  19.766 11.703 0.938  -1.937 11.170 H321 MFP 57 
MFP H322 2H32 H  0 0 N N N 7.957  21.031 10.856 0.444  -0.814 12.459 H322 MFP 58 
MFP H323 3H32 H  0 0 N N N 7.018  19.998 9.884  -0.778 -1.517 11.374 H323 MFP 59 
MFP H33  H33  H  0 1 N N N 3.865  20.947 9.626  2.295  -0.057 8.000  H33  MFP 60 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MFP C22 C21  DOUB Y N 1  
MFP C22 C23  SING Y N 2  
MFP C22 H22  SING N N 3  
MFP C1  N2   DOUB Y N 4  
MFP C1  N6   SING Y N 5  
MFP C1  H1   SING N N 6  
MFP C5  C4   SING Y N 7  
MFP C5  N6   DOUB Y N 8  
MFP C5  N19  SING N N 9  
MFP C4  C3   DOUB Y N 10 
MFP C4  H4   SING N N 11 
MFP C3  N2   SING Y N 12 
MFP C3  N7   SING N N 13 
MFP C11 C10  DOUB Y N 14 
MFP C11 C12  SING Y N 15 
MFP C11 C15  SING N N 16 
MFP C10 C9   SING Y N 17 
MFP C10 H10  SING N N 18 
MFP C9  C8   DOUB Y N 19 
MFP C9  BR   SING N N 20 
MFP C8  C13  SING Y N 21 
MFP C8  N7   SING N N 22 
MFP C12 C13  DOUB Y N 23 
MFP C12 H12  SING N N 24 
MFP C17 C16  SING N N 25 
MFP C17 N18  TRIP N N 26 
MFP C16 N7   SING N N 27 
MFP C16 H161 SING N N 28 
MFP C16 H162 SING N N 29 
MFP C13 H13  SING N N 30 
MFP C15 H151 SING N N 31 
MFP C15 H152 SING N N 32 
MFP C15 H153 SING N N 33 
MFP C20 N19  SING N N 34 
MFP C20 C21  SING Y N 35 
MFP C20 C25  DOUB Y N 36 
MFP N19 H19  SING N N 37 
MFP C21 H21  SING N N 38 
MFP C23 C24  DOUB Y N 39 
MFP C23 O26  SING N N 40 
MFP C24 C25  SING Y N 41 
MFP C24 H24  SING N N 42 
MFP C25 H25  SING N N 43 
MFP O26 C27  SING N N 44 
MFP C27 C28  SING N N 45 
MFP C27 H271 SING N N 46 
MFP C27 H272 SING N N 47 
MFP C28 C29  SING N N 48 
MFP C28 O33  SING N N 49 
MFP C28 H28  SING N N 50 
MFP C29 N30  SING N N 51 
MFP C29 H291 SING N N 52 
MFP C29 H292 SING N N 53 
MFP N30 C31  SING N N 54 
MFP N30 C32  SING N N 55 
MFP C31 H311 SING N N 56 
MFP C31 H312 SING N N 57 
MFP C31 H313 SING N N 58 
MFP C32 H321 SING N N 59 
MFP C32 H322 SING N N 60 
MFP C32 H323 SING N N 61 
MFP O33 H33  SING N N 62 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MFP SMILES           ACDLabs              10.04 Brc1cc(ccc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C                                                                                                                                         
MFP InChI            InChI                1.02b InChI=1/C24H27BrN6O2/c1-17-4-9-22(21(25)12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1/f/h29H 
MFP InChIKey         InChI                1.02b UUISESFNPSRBFN-TWPXYFCBDC                                                                                                                                                                     
MFP SMILES_CANONICAL CACTVS               3.341 CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1                                                                                                                                    
MFP SMILES           CACTVS               3.341 CN(C)C[CH](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1                                                                                                                                      
MFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@@H](CN(C)C)O                                                                                                                                  
MFP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)Br)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O                                                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MFP "SYSTEMATIC NAME" ACDLabs              10.04 [(2-bromo-4-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile 
MFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(2-bromo-4-methyl-phenyl)-[6-[[4-[(2R)-3-dimethylamino-2-hydroxy-propoxy]phenyl]amino]pyrimidin-4-yl]amino]ethanenitrile 
# 
