data_0TA # _chem_comp.id 0TA _chem_comp.name "2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-04 _chem_comp.pdbx_modified_date 2013-03-29 _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 310.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TA _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 4FA6 _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 0TA N1 N1 N 0 1 N N N 49.289 14.042 29.407 5.044 -0.391 0.007 N1 0TA 1 0TA N3 N3 N 0 1 N N N 45.379 15.308 31.616 0.555 0.923 0.072 N3 0TA 2 0TA C4 C4 C 0 1 N N N 46.117 16.383 32.317 0.975 2.326 0.125 C4 0TA 3 0TA C5 C5 C 0 1 N N N 46.167 16.235 33.841 0.260 3.046 1.281 C5 0TA 4 0TA C6 C6 C 0 1 N N N 45.745 17.574 34.375 -0.567 4.185 0.648 C6 0TA 5 0TA C7 C7 C 0 1 N N N 45.089 18.333 33.256 -0.792 3.723 -0.813 C7 0TA 6 0TA C8 C8 C 0 1 N N N 45.670 17.803 31.973 0.558 3.051 -1.171 C8 0TA 7 0TA C10 C10 C 0 1 N N N 43.263 13.997 31.179 -1.192 -0.777 0.008 C10 0TA 8 0TA C13 C13 C 0 1 Y N N 41.924 13.571 31.627 -2.638 -1.111 -0.004 C13 0TA 9 0TA C15 C15 C 0 1 Y N N 41.178 13.911 32.741 -3.319 -1.783 0.970 C15 0TA 10 0TA O O O 0 1 N N N 43.429 15.757 32.762 -1.586 1.512 0.096 O 0TA 11 0TA C9 C9 C 0 1 N N N 43.954 15.047 31.914 -0.757 0.619 0.061 C9 0TA 12 0TA N5 N5 N 0 1 Y N N 39.984 13.328 32.646 -4.606 -1.877 0.577 N5 0TA 13 0TA N4 N4 N 0 1 Y N N 39.885 12.590 31.524 -4.730 -1.250 -0.669 N4 0TA 14 0TA C14 C14 C 0 1 Y N N 41.050 12.733 30.913 -3.560 -0.785 -1.018 C14 0TA 15 0TA C11 C11 C 0 1 N N N 43.908 13.309 30.208 -0.255 -1.772 -0.031 C11 0TA 16 0TA C12 C12 C 0 1 Y N N 45.306 13.510 29.922 1.116 -1.423 -0.029 C12 0TA 17 0TA C1 C1 C 0 1 Y N N 46.060 12.730 29.001 2.116 -2.406 -0.073 C1 0TA 18 0TA C C C 0 1 N N N 45.461 11.572 28.255 1.757 -3.868 -0.124 C 0TA 19 0TA C3 C3 C 0 1 Y N N 46.040 14.516 30.632 1.503 -0.068 0.028 C3 0TA 20 0TA N2 N2 N 0 1 Y N N 47.354 14.702 30.429 2.799 0.226 0.038 N2 0TA 21 0TA C2 C2 C 0 1 Y N N 47.967 13.907 29.532 3.707 -0.737 -0.005 C2 0TA 22 0TA N N N 0 1 Y N N 47.369 12.941 28.800 3.379 -2.023 -0.059 N 0TA 23 0TA H5 H5 H 0 1 N N N 49.633 13.366 28.755 5.303 0.543 0.046 H5 0TA 24 0TA H4 H4 H 0 1 N N N 49.500 14.962 29.076 5.724 -1.082 -0.020 H4 0TA 25 0TA H6 H6 H 0 1 N N N 47.161 16.310 31.978 2.055 2.388 0.257 H6 0TA 26 0TA H8 H8 H 0 1 N N N 45.474 15.449 34.176 -0.399 2.352 1.803 H8 0TA 27 0TA H7 H7 H 0 1 N N N 47.187 15.990 34.173 0.993 3.458 1.975 H7 0TA 28 0TA H9 H9 H 0 1 N N N 46.625 18.127 34.736 -1.520 4.296 1.164 H9 0TA 29 0TA H10 H10 H 0 1 N N N 45.033 17.439 35.202 -0.009 5.121 0.673 H10 0TA 30 0TA H12 H12 H 0 1 N N N 45.301 19.408 33.352 -1.608 3.003 -0.869 H12 0TA 31 0TA H11 H11 H 0 1 N N N 44.001 18.171 33.275 -0.986 4.576 -1.462 H11 0TA 32 0TA H13 H13 H 0 1 N N N 46.527 18.414 31.652 1.298 3.804 -1.442 H13 0TA 33 0TA H14 H14 H 0 1 N N N 44.910 17.790 31.178 0.424 2.336 -1.983 H14 0TA 34 0TA H17 H17 H 0 1 N N N 41.508 14.543 33.552 -2.902 -2.170 1.888 H17 0TA 35 0TA H H H 0 1 N N N 39.254 13.426 33.322 -5.322 -2.306 1.071 H 0TA 36 0TA H16 H16 H 0 1 N N N 41.300 12.261 29.975 -3.336 -0.251 -1.930 H16 0TA 37 0TA H15 H15 H 0 1 N N N 43.356 12.585 29.628 -0.557 -2.809 -0.070 H15 0TA 38 0TA H2 H2 H 0 1 N N N 46.239 11.083 27.650 1.662 -4.184 -1.163 H2 0TA 39 0TA H1 H1 H 0 1 N N N 45.046 10.849 28.973 2.538 -4.452 0.363 H1 0TA 40 0TA H3 H3 H 0 1 N N N 44.659 11.936 27.596 0.810 -4.028 0.392 H3 0TA 41 # 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 0TA C C1 SING N N 1 0TA N C1 DOUB Y N 2 0TA N C2 SING Y N 3 0TA C1 C12 SING Y N 4 0TA N1 C2 SING N N 5 0TA C2 N2 DOUB Y N 6 0TA C12 C11 SING N N 7 0TA C12 C3 DOUB Y N 8 0TA C11 C10 DOUB N N 9 0TA N2 C3 SING Y N 10 0TA C3 N3 SING N N 11 0TA C14 N4 DOUB Y N 12 0TA C14 C13 SING Y N 13 0TA C10 C13 SING N N 14 0TA C10 C9 SING N N 15 0TA N4 N5 SING Y N 16 0TA N3 C9 SING N N 17 0TA N3 C4 SING N N 18 0TA C13 C15 DOUB Y N 19 0TA C9 O DOUB N N 20 0TA C8 C4 SING N N 21 0TA C8 C7 SING N N 22 0TA C4 C5 SING N N 23 0TA N5 C15 SING Y N 24 0TA C7 C6 SING N N 25 0TA C5 C6 SING N N 26 0TA N1 H5 SING N N 27 0TA N1 H4 SING N N 28 0TA C4 H6 SING N N 29 0TA C5 H8 SING N N 30 0TA C5 H7 SING N N 31 0TA C6 H9 SING N N 32 0TA C6 H10 SING N N 33 0TA C7 H12 SING N N 34 0TA C7 H11 SING N N 35 0TA C8 H13 SING N N 36 0TA C8 H14 SING N N 37 0TA C15 H17 SING N N 38 0TA N5 H SING N N 39 0TA C14 H16 SING N N 40 0TA C11 H15 SING N N 41 0TA C H2 SING N N 42 0TA C H1 SING N N 43 0TA C H3 SING N N 44 # 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 0TA SMILES ACDLabs 12.01 "O=C2N(c1nc(nc(c1C=C2c3cnnc3)C)N)C4CCCC4" 0TA InChI InChI 1.03 "InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21)" 0TA InChIKey InChI 1.03 VMGMCPMGGFUNMP-UHFFFAOYSA-N 0TA SMILES_CANONICAL CACTVS 3.370 "Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4" 0TA SMILES CACTVS 3.370 "Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4" 0TA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4" 0TA SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4" # 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 0TA "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one" 0TA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0TA "Create component" 2012-06-04 RCSB 0TA "Initial release" 2013-04-03 RCSB #