data_3B9
# 
_chem_comp.id                                    3B9 
_chem_comp.name                                  N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-20 
_chem_comp.pdbx_modified_date                    2008-11-07 
_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                        428.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3B9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BA9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
3B9 C15  C15  C 0 1 Y N N 22.972 43.662 54.811 4.804  -0.771 1.263  C15  3B9 1  
3B9 C1   C1   C 0 1 Y N N 17.887 33.415 51.353 -6.824 -2.113 -0.042 C1   3B9 2  
3B9 C2   C2   C 0 1 Y N N 20.055 32.666 50.785 -7.491 0.091  -0.275 C2   3B9 3  
3B9 C3   C3   C 0 1 Y N N 19.732 34.691 52.081 -5.141 -0.533 -0.126 C3   3B9 4  
3B9 C8   C8   C 0 1 N N N 21.995 37.315 53.615 -1.999 1.381  -0.188 C8   3B9 5  
3B9 C4   C4   C 0 1 Y N N 20.638 33.775 51.460 -6.128 0.475  -0.259 C4   3B9 6  
3B9 C5   C5   C 0 1 Y N N 22.037 34.051 51.572 -5.730 1.813  -0.370 C5   3B9 7  
3B9 C6   C6   C 0 1 Y N N 22.504 35.182 52.264 -4.389 2.091  -0.345 C6   3B9 8  
3B9 C7   C7   C 0 1 Y N N 21.549 36.047 52.857 -3.470 1.056  -0.213 C7   3B9 9  
3B9 C9   C9   C 0 1 N N N 21.935 38.496 52.610 -1.218 0.172  0.331  C9   3B9 10 
3B9 N1   N1   N 0 1 Y N N 18.691 32.500 50.739 -7.781 -1.198 -0.165 N1   3B9 11 
3B9 N2   N2   N 0 1 Y N N 18.388 34.503 52.020 -5.540 -1.808 -0.022 N2   3B9 12 
3B9 N3   N3   N 0 1 Y N N 20.190 35.781 52.748 -3.850 -0.198 -0.109 N3   3B9 13 
3B9 N4   N4   N 0 1 N N N 16.521 33.241 51.300 -7.190 -3.440 0.074  N4   3B9 14 
3B9 N5   N5   N 0 1 N N N 20.843 31.715 50.149 -8.489 1.032  -0.401 N5   3B9 15 
3B9 C10  C10  C 0 1 N N N 21.050 37.602 54.816 -1.528 1.723  -1.603 C10  3B9 16 
3B9 C11  C11  C 0 1 N N N 23.434 37.208 54.210 -1.756 2.578  0.733  C11  3B9 17 
3B9 N6   N6   N 0 1 N N N 22.309 39.810 53.128 0.212  0.487  0.355  N6   3B9 18 
3B9 C12  C12  C 0 1 N N N 23.498 40.436 52.853 1.099  -0.435 0.779  C12  3B9 19 
3B9 O1   O1   O 0 1 N N N 24.380 39.930 52.141 0.711  -1.529 1.142  O1   3B9 20 
3B9 C13  C13  C 0 1 Y N N 23.737 41.776 53.427 2.540  -0.117 0.803  C13  3B9 21 
3B9 C14  C14  C 0 1 Y N N 22.742 42.376 54.255 3.461  -1.072 1.243  C14  3B9 22 
3B9 C16  C16  C 0 1 Y N N 24.192 44.350 54.540 5.245  0.480  0.848  C16  3B9 23 
3B9 C17  C17  C 0 1 Y N N 25.182 43.735 53.699 4.332  1.433  0.410  C17  3B9 24 
3B9 C18  C18  C 0 1 Y N N 24.953 42.455 53.148 2.987  1.140  0.387  C18  3B9 25 
3B9 O2   O2   O 0 1 N N N 24.392 45.623 55.114 6.570  0.772  0.869  O2   3B9 26 
3B9 C19  C19  C 0 1 Y N N 25.573 46.351 54.910 7.384  0.109  0.007  C19  3B9 27 
3B9 C20  C20  C 0 1 Y N N 26.808 46.063 55.588 8.759  0.279  0.078  C20  3B9 28 
3B9 C21  C21  C 0 1 Y N N 27.955 46.853 55.323 9.584  -0.396 -0.800 C21  3B9 29 
3B9 C22  C22  C 0 1 Y N N 27.887 47.927 54.395 9.041  -1.241 -1.751 C22  3B9 30 
3B9 C23  C23  C 0 1 Y N N 26.667 48.218 53.725 7.670  -1.412 -1.824 C23  3B9 31 
3B9 C24  C24  C 0 1 Y N N 25.508 47.432 53.980 6.841  -0.744 -0.944 C24  3B9 32 
3B9 H15  H15  H 0 1 N N N 22.223 44.120 55.440 5.516  -1.507 1.607  H15  3B9 33 
3B9 H5   H5   H 0 1 N N N 22.748 33.378 51.116 -6.460 2.603  -0.472 H5   3B9 34 
3B9 H6   H6   H 0 1 N N N 23.562 35.387 52.342 -4.046 3.112  -0.429 H6   3B9 35 
3B9 H9   H9   H 0 1 N N N 22.628 38.260 51.789 -1.554 -0.072 1.339  H9   3B9 36 
3B9 H9A  H9A  H 0 1 N N N 20.878 38.583 52.318 -1.391 -0.681 -0.326 H9A  3B9 37 
3B9 HN4  HN4  H 0 1 N N N 16.154 33.199 52.229 -8.127 -3.687 0.066  HN4  3B9 38 
3B9 HN4A HN4A H 0 0 N N N 16.106 34.009 50.812 -6.509 -4.125 0.165  HN4A 3B9 39 
3B9 HN5  HN5  H 0 1 N N N 21.032 32.011 49.213 -8.262 1.972  -0.480 HN5  3B9 40 
3B9 HN5A HN5A H 0 0 N N N 21.704 31.610 50.646 -9.418 0.754  -0.410 HN5A 3B9 41 
3B9 H10  H10  H 0 1 N N N 21.642 37.670 55.741 -2.084 2.584  -1.973 H10  3B9 42 
3B9 H10A H10A H 0 0 N N N 20.522 38.552 54.648 -0.464 1.957  -1.585 H10A 3B9 43 
3B9 H10B H10B H 0 0 N N N 20.317 36.787 54.909 -1.701 0.870  -2.260 H10B 3B9 44 
3B9 H11  H11  H 0 1 N N N 24.169 37.183 53.392 -2.091 2.335  1.741  H11  3B9 45 
3B9 H11A H11A H 0 0 N N N 23.631 38.079 54.852 -0.692 2.813  0.751  H11A 3B9 46 
3B9 H11B H11B H 0 0 N N N 23.517 36.287 54.805 -2.312 3.440  0.363  H11B 3B9 47 
3B9 HN6  HN6  H 0 1 N N N 21.657 40.283 53.721 0.521  1.360  0.065  HN6  3B9 48 
3B9 H14  H14  H 0 1 N N N 21.818 41.854 54.458 3.119  -2.044 1.565  H14  3B9 49 
3B9 H17  H17  H 0 1 N N N 26.105 44.254 53.487 4.679  2.404  0.089  H17  3B9 50 
3B9 H18  H18  H 0 1 N N N 25.699 41.995 52.517 2.278  1.880  0.047  H18  3B9 51 
3B9 H20  H20  H 0 1 N N N 26.862 45.249 56.296 9.184  0.940  0.819  H20  3B9 52 
3B9 H21  H21  H 0 1 N N N 28.885 46.638 55.829 10.655 -0.263 -0.745 H21  3B9 53 
3B9 H22  H22  H 0 1 N N N 28.765 48.524 54.198 9.687  -1.767 -2.437 H22  3B9 54 
3B9 H23  H23  H 0 1 N N N 26.620 49.036 53.022 7.248  -2.072 -2.568 H23  3B9 55 
3B9 H24  H24  H 0 1 N N N 24.581 47.653 53.471 5.772  -0.882 -0.998 H24  3B9 56 
# 
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 
3B9 C15 C14  DOUB Y N 1  
3B9 C15 C16  SING Y N 2  
3B9 C1  N1   DOUB N N 3  
3B9 C1  N2   SING Y N 4  
3B9 C1  N4   SING Y N 5  
3B9 C2  C4   DOUB N N 6  
3B9 C2  N1   SING Y N 7  
3B9 C2  N5   SING Y N 8  
3B9 C3  C4   SING N N 9  
3B9 C3  N2   DOUB Y N 10 
3B9 C3  N3   SING Y N 11 
3B9 C8  C7   SING Y N 12 
3B9 C8  C9   SING N N 13 
3B9 C8  C10  SING N N 14 
3B9 C8  C11  SING N N 15 
3B9 C4  C5   SING N N 16 
3B9 C5  C6   DOUB Y N 17 
3B9 C6  C7   SING Y N 18 
3B9 C7  N3   DOUB N N 19 
3B9 C9  N6   SING Y N 20 
3B9 N6  C12  SING N N 21 
3B9 C12 O1   DOUB Y N 22 
3B9 C12 C13  SING N N 23 
3B9 C13 C14  SING N N 24 
3B9 C13 C18  DOUB N N 25 
3B9 C16 C17  DOUB N N 26 
3B9 C16 O2   SING N N 27 
3B9 C17 C18  SING N N 28 
3B9 O2  C19  SING N N 29 
3B9 C19 C20  DOUB N N 30 
3B9 C19 C24  SING N N 31 
3B9 C20 C21  SING N N 32 
3B9 C21 C22  DOUB N N 33 
3B9 C22 C23  SING N N 34 
3B9 C23 C24  DOUB N N 35 
3B9 C15 H15  SING N N 36 
3B9 C5  H5   SING N N 37 
3B9 C6  H6   SING N N 38 
3B9 C9  H9   SING N N 39 
3B9 C9  H9A  SING Y N 40 
3B9 N4  HN4  SING Y N 41 
3B9 N4  HN4A SING N N 42 
3B9 N5  HN5  SING Y N 43 
3B9 N5  HN5A SING N N 44 
3B9 C10 H10  SING Y N 45 
3B9 C10 H10A SING N N 46 
3B9 C10 H10B SING N N 47 
3B9 C11 H11  SING N N 48 
3B9 C11 H11A SING Y N 49 
3B9 C11 H11B SING Y N 50 
3B9 N6  HN6  SING Y N 51 
3B9 C14 H14  SING N N 52 
3B9 C17 H17  SING Y N 53 
3B9 C18 H18  SING N N 54 
3B9 C20 H20  SING Y N 55 
3B9 C21 H21  SING N N 56 
3B9 C22 H22  SING Y N 57 
3B9 C23 H23  SING N N 58 
3B9 C24 H24  SING N N 59 
# 
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 
3B9 SMILES           ACDLabs              10.04 O=C(c2ccc(Oc1ccccc1)cc2)NCC(c3nc4nc(nc(c4cc3)N)N)(C)C                                                                                                                                
3B9 InChI            InChI                1.02b InChI=1/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)/f/h27H,25-26H2 
3B9 InChIKey         InChI                1.02b FDJWFDQRPKKBFA-CFFBOFBGCR                                                                                                                                                            
3B9 SMILES_CANONICAL CACTVS               3.341 CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3                                                                                                                                
3B9 SMILES           CACTVS               3.341 CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3                                                                                                                                
3B9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N                                                                                                                                
3B9 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N                                                                                                                                
# 
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 
3B9 "SYSTEMATIC NAME" ACDLabs              10.04 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide   
3B9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-(2,4-diaminopyrido[6,5-d]pyrimidin-7-yl)-2-methyl-propyl]-4-phenoxy-benzamide 
# 
