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 2011-06-04 _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 Y N 13 3BD N3 C7 SING Y N 14 3BD C1 C2 SING Y N 15 3BD C1 N1 DOUB Y N 16 3BD C1 N4 SING N N 17 3BD C2 C3 DOUB Y N 18 3BD C3 C5 SING Y N 19 3BD C4 N1 SING Y N 20 3BD C4 C5 SING Y N 21 3BD C7 N2 DOUB Y N 22 3BD N2 C6 SING Y N 23 3BD C5 C6 DOUB Y 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 Y N 32 3BD C20 N9 DOUB Y N 33 3BD C13 H13 SING N N 34 3BD C13 H13A SING N N 35 3BD C9 H9 SING N N 36 3BD C9 H9A SING N N 37 3BD C9 H9B SING N N 38 3BD C10 H10 SING N N 39 3BD C10 H10A SING N 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 N N 50 3BD N4 HN4A SING N N 51 3BD N5 HN5 SING N N 52 3BD N5 HN5A SING N N 53 3BD C16 H16 SING N N 54 3BD C16 H16A SING N N 55 3BD C18 H18 SING N N 56 3BD C19 H19 SING N 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 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" 3BD InChI InChI 1.03 "InChI=1S/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)" 3BD InChIKey InChI 1.03 CKLCIJCZOIDJQU-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3BD "Create component" 2007-11-20 RCSB 3BD "Modify aromatic_flag" 2011-06-04 RCSB 3BD "Modify descriptor" 2011-06-04 RCSB #