data_0TB # _chem_comp.id 0TB _chem_comp.name "2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F N6 O2" _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 370.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TB _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 4FAD _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 0TB N1 N1 N 0 1 Y N N 47.775 13.139 28.468 3.615 -2.853 -0.196 N1 0TB 1 0TB N3 N3 N 0 1 Y N N 47.781 15.100 29.826 3.687 -0.534 -0.054 N3 0TB 2 0TB C4 C4 C 0 1 Y N N 46.521 14.839 30.228 2.360 -0.454 -0.056 C4 0TB 3 0TB C5 C5 C 0 1 Y N N 45.842 13.738 29.742 1.609 -1.646 -0.133 C5 0TB 4 0TB C6 C6 C 0 1 Y N N 46.519 12.907 28.874 2.295 -2.868 -0.204 C6 0TB 5 0TB C8 C8 C 0 1 N N N 45.877 11.696 28.324 1.541 -4.170 -0.287 C8 0TB 6 0TB C13 C13 C 0 1 N N N 43.852 14.205 31.065 -0.426 -0.381 -0.065 C13 0TB 7 0TB C15 C15 C 0 1 Y N N 42.531 13.821 31.579 -1.906 -0.296 -0.069 C15 0TB 8 0TB C17 C17 C 0 1 Y N N 41.042 13.663 33.402 -4.029 -0.725 0.942 C17 0TB 9 0TB C20 C20 C 0 1 Y N N 41.525 13.285 30.806 -2.577 0.308 -1.130 C20 0TB 10 0TB C22 C22 C 0 1 N N N 38.262 11.822 32.524 -6.531 0.654 -1.350 C22 0TB 11 0TB C24 C24 C 0 1 N N N 45.618 19.002 32.091 2.579 4.229 -0.498 C24 0TB 12 0TB C26 C26 C 0 1 N N N 46.734 17.050 32.969 2.169 2.656 1.335 C26 0TB 13 0TB C2 C2 C 0 1 Y N N 48.360 14.242 28.963 4.289 -1.711 -0.122 C2 0TB 14 0TB N7 N7 N 0 1 N N N 49.662 14.517 28.538 5.669 -1.752 -0.117 N7 0TB 15 0TB N9 N9 N 0 1 N N N 45.845 15.717 31.136 1.728 0.762 0.014 N9 0TB 16 0TB N10 N10 N 0 1 N N N 46.536 16.883 31.535 2.469 1.907 0.088 N10 0TB 17 0TB C11 C11 C 0 1 N N N 44.496 13.419 30.200 0.196 -1.598 -0.137 C11 0TB 18 0TB C12 C12 C 0 1 N N N 44.520 15.462 31.549 0.383 0.838 0.011 C12 0TB 19 0TB O14 O14 O 0 1 N N N 43.878 16.205 32.286 -0.163 1.925 0.074 O14 0TB 20 0TB C16 C16 C 0 1 Y N N 42.283 13.993 32.922 -2.650 -0.828 0.991 C16 0TB 21 0TB C18 C18 C 0 1 Y N N 40.107 13.138 32.550 -4.625 -0.101 -0.150 C18 0TB 22 0TB N19 N19 N 0 1 Y N N 40.311 12.936 31.241 -3.892 0.386 -1.137 N19 0TB 23 0TB O21 O21 O 0 1 N N N 38.908 12.877 33.200 -5.977 0.004 -0.205 O21 0TB 24 0TB C23 C23 C 0 1 N N N 46.012 18.115 30.951 2.103 2.849 -1.001 C23 0TB 25 0TB C25 C25 C 0 1 N N N 46.185 18.394 33.330 2.622 4.102 1.039 C25 0TB 26 0TB F27 F27 F 0 1 N N N 40.733 13.789 34.706 -4.787 -1.225 1.942 F27 0TB 27 0TB H1 H1 H 0 1 N N N 46.579 11.182 27.651 1.353 -4.547 0.718 H1 0TB 28 0TB H2 H2 H 0 1 N N N 45.599 11.022 29.148 0.591 -4.007 -0.797 H2 0TB 29 0TB H3 H3 H 0 1 N N N 44.974 11.982 27.764 2.132 -4.897 -0.844 H3 0TB 30 0TB H4 H4 H 0 1 N N N 41.736 13.134 29.758 -2.013 0.718 -1.955 H4 0TB 31 0TB H5 H5 H 0 1 N N N 37.307 11.597 33.022 -6.156 1.676 -1.404 H5 0TB 32 0TB H6 H6 H 0 1 N N N 38.071 12.117 31.482 -6.243 0.112 -2.250 H6 0TB 33 0TB H7 H7 H 0 1 N N N 38.904 10.929 32.541 -7.618 0.670 -1.268 H7 0TB 34 0TB H8 H8 H 0 1 N N N 46.028 20.012 31.944 3.572 4.452 -0.887 H8 0TB 35 0TB H9 H9 H 0 1 N N N 44.522 19.058 32.165 1.874 5.005 -0.794 H9 0TB 36 0TB H10 H10 H 0 1 N N N 46.198 16.262 33.519 1.100 2.629 1.547 H10 0TB 37 0TB H11 H11 H 0 1 N N N 47.806 17.002 33.211 2.732 2.245 2.173 H11 0TB 38 0TB H12 H12 H 0 1 N N N 49.961 13.808 27.899 6.129 -2.605 -0.166 H12 0TB 39 0TB H13 H13 H 0 1 N N N 49.683 15.407 28.082 6.179 -0.929 -0.064 H13 0TB 40 0TB H14 H14 H 0 1 N N N 44.009 12.528 29.832 -0.383 -2.507 -0.196 H14 0TB 41 0TB H15 H15 H 0 1 N N N 43.047 14.378 33.581 -2.160 -1.308 1.825 H15 0TB 42 0TB H16 H16 H 0 1 N N N 46.786 18.604 30.341 1.024 2.852 -1.155 H16 0TB 43 0TB H17 H17 H 0 1 N N N 45.136 17.894 30.323 2.619 2.582 -1.923 H17 0TB 44 0TB H18 H18 H 0 1 N N N 46.988 19.032 33.726 3.637 4.262 1.404 H18 0TB 45 0TB H19 H19 H 0 1 N N N 45.396 18.285 34.088 1.937 4.815 1.497 H19 0TB 46 # 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 0TB C8 C6 SING N N 1 0TB N1 C6 DOUB Y N 2 0TB N1 C2 SING Y N 3 0TB N7 C2 SING N N 4 0TB C6 C5 SING Y N 5 0TB C2 N3 DOUB Y N 6 0TB C5 C11 SING N N 7 0TB C5 C4 DOUB Y N 8 0TB N3 C4 SING Y N 9 0TB C11 C13 DOUB N N 10 0TB C4 N9 SING N N 11 0TB C20 N19 DOUB Y N 12 0TB C20 C15 SING Y N 13 0TB C23 N10 SING N N 14 0TB C23 C24 SING N N 15 0TB C13 C12 SING N N 16 0TB C13 C15 SING N N 17 0TB N9 N10 SING N N 18 0TB N9 C12 SING N N 19 0TB N19 C18 SING Y N 20 0TB N10 C26 SING N N 21 0TB C12 O14 DOUB N N 22 0TB C15 C16 DOUB Y N 23 0TB C24 C25 SING N N 24 0TB C22 O21 SING N N 25 0TB C18 O21 SING N N 26 0TB C18 C17 DOUB Y N 27 0TB C16 C17 SING Y N 28 0TB C26 C25 SING N N 29 0TB C17 F27 SING N N 30 0TB C8 H1 SING N N 31 0TB C8 H2 SING N N 32 0TB C8 H3 SING N N 33 0TB C20 H4 SING N N 34 0TB C22 H5 SING N N 35 0TB C22 H6 SING N N 36 0TB C22 H7 SING N N 37 0TB C24 H8 SING N N 38 0TB C24 H9 SING N N 39 0TB C26 H10 SING N N 40 0TB C26 H11 SING N N 41 0TB N7 H12 SING N N 42 0TB N7 H13 SING N N 43 0TB C11 H14 SING N N 44 0TB C16 H15 SING N N 45 0TB C23 H16 SING N N 46 0TB C23 H17 SING N N 47 0TB C25 H18 SING N N 48 0TB C25 H19 SING N N 49 # 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 0TB SMILES ACDLabs 12.01 "Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC" 0TB InChI InChI 1.03 "InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)" 0TB InChIKey InChI 1.03 YJFBSFMYXTWDGD-UHFFFAOYSA-N 0TB SMILES_CANONICAL CACTVS 3.370 "COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O" 0TB SMILES CACTVS 3.370 "COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O" 0TB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4" 0TB SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4" # 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 0TB "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one" 0TB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-6-(5-fluoranyl-6-methoxy-pyridin-3-yl)-4-methyl-8-pyrrolidin-1-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 0TB "Create component" 2012-06-04 RCSB 0TB "Initial release" 2013-04-03 RCSB #