data_3BD
# 
_chem_comp.id                                    3BD 
_chem_comp.name                                  7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N9 O" 
_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                        407.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3BD 
_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        3BAB 
_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 
3BD C12  C12  C 0 1 N N N 18.868 31.155 49.086 -2.563 -3.954 -0.078 C12  3BD 1  
3BD C13  C13  C 0 1 N N N 24.858 33.430 51.273 1.296  0.532  1.228  C13  3BD 2  
3BD C8   C8   C 0 1 N N N 22.088 37.181 53.320 -2.452 3.854  0.059  C8   3BD 3  
3BD C9   C9   C 0 1 N N N 23.597 37.398 53.533 -3.956 4.132  0.071  C9   3BD 4  
3BD C10  C10  C 0 1 N N N 21.525 38.441 52.652 -1.825 4.493  -1.182 C10  3BD 5  
3BD C11  C11  C 0 1 N N N 21.439 37.020 54.705 -1.813 4.449  1.316  C11  3BD 6  
3BD C14  C14  C 0 1 N N N 25.765 32.294 50.813 2.711  -0.052 1.208  C14  3BD 7  
3BD C15  C15  C 0 1 N N N 24.699 32.432 48.547 2.744  0.112  -1.207 C15  3BD 8  
3BD O1   O1   O 0 1 N N N 17.687 31.015 48.755 -3.545 -4.665 0.023  O1   3BD 9  
3BD N3   N3   N 0 1 Y N N 20.464 35.622 52.210 -3.259 1.567  0.022  N3   3BD 10 
3BD C1   C1   C 0 1 Y N N 18.368 33.205 50.540 -3.994 -1.898 -0.036 C1   3BD 11 
3BD C2   C2   C 0 1 Y N N 19.294 32.337 49.908 -2.709 -2.488 -0.052 C2   3BD 12 
3BD C3   C3   C 0 1 Y N N 20.676 32.622 50.078 -1.584 -1.669 -0.042 C3   3BD 13 
3BD C4   C4   C 0 1 Y N N 20.144 34.553 51.452 -3.100 0.236  -0.003 C4   3BD 14 
3BD C7   C7   C 0 1 Y N N 21.786 35.947 52.428 -2.216 2.366  0.031  C7   3BD 15 
3BD N1   N1   N 0 1 Y N N 18.822 34.284 51.289 -4.148 -0.589 -0.013 N1   3BD 16 
3BD N2   N2   N 0 1 Y N N 22.823 35.220 51.884 -0.970 1.926  0.018  N2   3BD 17 
3BD C5   C5   C 0 1 Y N N 21.143 33.737 50.854 -1.781 -0.284 -0.017 C5   3BD 18 
3BD C6   C6   C 0 1 Y N N 22.523 34.111 51.091 -0.697 0.626  -0.006 C6   3BD 19 
3BD N4   N4   N 0 1 N N N 16.984 33.016 50.439 -5.110 -2.709 -0.047 N4   3BD 20 
3BD N5   N5   N 0 1 N N N 19.877 30.278 48.746 -1.341 -4.508 -0.207 N5   3BD 21 
3BD N6   N6   N 0 1 N N N 23.573 33.341 50.531 0.604  0.177  -0.018 N6   3BD 22 
3BD N7   N7   N 0 1 N N N 25.957 32.390 49.344 3.436  0.467  0.040  N7   3BD 23 
3BD C16  C16  C 0 1 N N N 23.796 33.560 49.072 1.329  0.696  -1.186 C16  3BD 24 
3BD C17  C17  C 0 1 Y N N 26.909 31.443 48.850 4.744  0.015  0.027  C17  3BD 25 
3BD N8   N8   N 0 1 Y N N 26.918 31.113 47.506 5.547  0.387  -0.959 N8   3BD 26 
3BD C18  C18  C 0 1 Y N N 27.849 30.211 47.060 6.802  -0.027 -1.001 C18  3BD 27 
3BD C19  C19  C 0 1 Y N N 28.799 29.597 47.881 7.274  -0.859 0.002  C19  3BD 28 
3BD C20  C20  C 0 1 Y N N 28.735 29.971 49.220 6.408  -1.228 1.019  C20  3BD 29 
3BD N9   N9   N 0 1 Y N N 27.823 30.870 49.718 5.165  -0.774 1.004  N9   3BD 30 
3BD H13  H13  H 0 1 N N N 24.671 33.342 52.353 0.747  0.126  2.078  H13  3BD 31 
3BD H13A H13A H 0 0 N N N 25.340 34.399 51.075 1.352  1.617  1.317  H13A 3BD 32 
3BD H9   H9   H 0 1 N N N 24.102 37.450 52.557 -4.411 3.709  -0.825 H9   3BD 33 
3BD H9A  H9A  H 0 1 N N N 23.758 38.339 54.080 -4.403 3.677  0.955  H9A  3BD 34 
3BD H9B  H9B  H 0 1 N N N 24.009 36.560 54.115 -4.127 5.209  0.090  H9B  3BD 35 
3BD H10  H10  H 0 1 N N N 21.390 39.228 53.408 -1.995 5.569  -1.162 H10  3BD 36 
3BD H10A H10A H 0 0 N N N 22.226 38.791 51.880 -0.753 4.295  -1.191 H10A 3BD 37 
3BD H10B H10B H 0 0 N N N 20.555 38.208 52.189 -2.280 4.069  -2.078 H10B 3BD 38 
3BD H11  H11  H 0 1 N N N 22.223 36.982 55.476 -2.260 3.993  2.200  H11  3BD 39 
3BD H11A H11A H 0 0 N N N 20.775 37.875 54.900 -0.742 4.250  1.307  H11A 3BD 40 
3BD H11B H11B H 0 0 N N N 20.855 36.088 54.730 -1.984 5.525  1.336  H11B 3BD 41 
3BD H14  H14  H 0 1 N N N 26.739 32.372 51.318 3.236  0.234  2.119  H14  3BD 42 
3BD H14A H14A H 0 0 N N N 25.304 31.327 51.064 2.654  -1.139 1.147  H14A 3BD 43 
3BD H15  H15  H 0 1 N N N 24.941 32.618 47.490 3.293  0.518  -2.056 H15  3BD 44 
3BD H15A H15A H 0 0 N N N 24.174 31.470 48.640 2.688  -0.973 -1.295 H15A 3BD 45 
3BD H3   H3   H 0 1 N N N 21.402 31.976 49.606 -0.589 -2.090 -0.053 H3   3BD 46 
3BD HN4  HN4  H 0 1 N N N 16.586 32.971 51.355 -5.011 -3.672 0.016  HN4  3BD 47 
3BD HN4A HN4A H 0 0 N N N 16.579 33.780 49.937 -5.995 -2.317 -0.118 HN4A 3BD 48 
3BD HN5  HN5  H 0 1 N N N 19.505 29.526 48.201 -1.245 -5.473 -0.220 HN5  3BD 49 
3BD HN5A HN5A H 0 0 N N N 20.837 30.379 49.005 -0.558 -3.941 -0.288 HN5A 3BD 50 
3BD H16  H16  H 0 1 N N N 24.282 34.534 48.910 1.386  1.783  -1.125 H16  3BD 51 
3BD H16A H16A H 0 0 N N N 22.835 33.555 48.537 0.804  0.409  -2.097 H16A 3BD 52 
3BD H18  H18  H 0 1 N N N 27.848 29.959 46.010 7.452  0.279  -1.808 H18  3BD 53 
3BD H19  H19  H 0 1 N N N 29.524 28.890 47.507 8.295  -1.211 -0.008 H19  3BD 54 
3BD H20  H20  H 0 1 N N N 29.442 29.530 49.907 6.744  -1.875 1.816  H20  3BD 55 
# 
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 
3BD C12 O1   DOUB N N 1  
3BD C12 C2   SING N N 2  
3BD C12 N5   SING N N 3  
3BD C13 C14  SING N N 4  
3BD C13 N6   SING N N 5  
3BD C8  C9   SING N N 6  
3BD C8  C10  SING N N 7  
3BD C8  C11  SING N N 8  
3BD C8  C7   SING N N 9  
3BD C14 N7   SING N N 10 
3BD C15 N7   SING N N 11 
3BD C15 C16  SING N N 12 
3BD N3  C4   DOUB N N 13 
3BD N3  C7   SING N N 14 
3BD C1  C2   SING N N 15 
3BD C1  N1   DOUB N N 16 
3BD C1  N4   SING N N 17 
3BD C2  C3   DOUB N N 18 
3BD C3  C5   SING N N 19 
3BD C4  N1   SING N N 20 
3BD C4  C5   SING N N 21 
3BD C7  N2   DOUB N N 22 
3BD N2  C6   SING N N 23 
3BD C5  C6   DOUB N N 24 
3BD C6  N6   SING N N 25 
3BD N6  C16  SING N N 26 
3BD N7  C17  SING N N 27 
3BD C17 N8   DOUB Y N 28 
3BD C17 N9   SING Y N 29 
3BD N8  C18  SING Y N 30 
3BD C18 C19  DOUB Y N 31 
3BD C19 C20  SING N N 32 
3BD C20 N9   DOUB Y N 33 
3BD C13 H13  SING Y N 34 
3BD C13 H13A SING N N 35 
3BD C9  H9   SING Y N 36 
3BD C9  H9A  SING Y N 37 
3BD C9  H9B  SING Y N 38 
3BD C10 H10  SING Y N 39 
3BD C10 H10A SING Y N 40 
3BD C10 H10B SING N N 41 
3BD C11 H11  SING N N 42 
3BD C11 H11A SING N N 43 
3BD C11 H11B SING N N 44 
3BD C14 H14  SING N N 45 
3BD C14 H14A SING N N 46 
3BD C15 H15  SING N N 47 
3BD C15 H15A SING N N 48 
3BD C3  H3   SING N N 49 
3BD N4  HN4  SING Y N 50 
3BD N4  HN4A SING Y N 51 
3BD N5  HN5  SING Y N 52 
3BD N5  HN5A SING Y N 53 
3BD C16 H16  SING N N 54 
3BD C16 H16A SING Y N 55 
3BD C18 H18  SING N N 56 
3BD C19 H19  SING Y N 57 
3BD C20 H20  SING N N 58 
# 
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 
3BD SMILES           ACDLabs              10.04 O=C(N)c1cc4c(nc1N)nc(nc4N3CCN(c2ncccn2)CC3)C(C)(C)C                                                                                                                         
3BD InChI            InChI                1.02b InChI=1/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)/f/h21-22H2 
3BD InChIKey         InChI                1.02b CKLCIJCZOIDJQU-DDPQBQDTCC                                                                                                                                                   
3BD SMILES_CANONICAL CACTVS               3.341 CC(C)(C)c1nc2nc(N)c(cc2c(n1)N3CCN(CC3)c4ncccn4)C(N)=O                                                                                                                       
3BD SMILES           CACTVS               3.341 CC(C)(C)c1nc2nc(N)c(cc2c(n1)N3CCN(CC3)c4ncccn4)C(N)=O                                                                                                                       
3BD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)N3CCN(CC3)c4ncccn4                                                                                                                     
3BD SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)N3CCN(CC3)c4ncccn4                                                                                                                     
# 
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 
3BD "SYSTEMATIC NAME" ACDLabs              10.04 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide 
3BD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[6,5-d]pyrimidine-6-carboxamide 
# 
