data_GN5 # _chem_comp.id GN5 _chem_comp.name "2-(4-TERT-BUTYLPHENYL)-1H,2H,3H,4H-PYRIDO(2,3-D)PYRIMIDIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-06 _chem_comp.pdbx_modified_date 2015-07-24 _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 281.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GN5 _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 5AL1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GN5 CAA CAA C 0 1 N N N 8.509 -7.857 23.390 4.083 -0.663 1.956 CAA GN5 1 GN5 CAB CAB C 0 1 N N N 7.971 -6.504 22.859 4.122 -0.452 0.442 CAB GN5 2 GN5 CAC CAC C 0 1 N N N 8.669 -5.379 23.647 5.176 0.604 0.101 CAC GN5 3 GN5 CAD CAD C 0 1 N N N 6.472 -6.375 23.167 4.480 -1.770 -0.248 CAD GN5 4 GN5 CAE CAE C 0 1 Y N N 8.148 -6.386 21.423 2.771 0.014 -0.036 CAE GN5 5 GN5 CAJ CAJ C 0 1 Y N N 7.469 -7.252 20.543 2.234 1.191 0.451 CAJ GN5 6 GN5 CAI CAI C 0 1 Y N N 7.603 -7.174 19.161 0.995 1.619 0.013 CAI GN5 7 GN5 CAF CAF C 0 1 Y N N 8.970 -5.419 20.829 2.072 -0.732 -0.966 CAF GN5 8 GN5 CAG CAG C 0 1 Y N N 9.094 -5.325 19.436 0.832 -0.304 -1.404 CAG GN5 9 GN5 CAH CAH C 0 1 Y N N 8.438 -6.201 18.577 0.293 0.870 -0.913 CAH GN5 10 GN5 CAK CAK C 0 1 N N S 8.590 -6.004 17.173 -1.059 1.336 -1.390 CAK GN5 11 GN5 NAL NAL N 0 1 N N N 8.064 -7.067 16.256 -1.712 2.097 -0.325 NAL GN5 12 GN5 CAM CAM C 0 1 N N N 8.428 -7.054 14.892 -2.487 1.482 0.594 CAM GN5 13 GN5 OAN OAN O 0 1 N N N 7.969 -7.911 14.139 -2.972 2.114 1.513 OAN GN5 14 GN5 CAO CAO C 0 1 Y N N 9.322 -6.083 14.430 -2.737 0.036 0.468 CAO GN5 15 GN5 CAU CAU C 0 1 Y N N 9.438 -5.809 13.073 -3.277 -0.713 1.511 CAU GN5 16 GN5 CAT CAT C 0 1 Y N N 10.328 -4.834 12.623 -3.483 -2.067 1.298 CAT GN5 17 GN5 CAS CAS C 0 1 Y N N 11.117 -4.136 13.531 -3.152 -2.624 0.075 CAS GN5 18 GN5 NAR NAR N 0 1 Y N N 10.984 -4.418 14.915 -2.639 -1.895 -0.899 NAR GN5 19 GN5 CAP CAP C 0 1 Y N N 10.117 -5.365 15.342 -2.420 -0.602 -0.747 CAP GN5 20 GN5 NAQ NAQ N 0 1 N N N 9.979 -5.625 16.713 -1.872 0.171 -1.758 NAQ GN5 21 GN5 HAA1 HAA1 H 0 0 N N N 8.028 -8.683 22.845 3.828 0.276 2.447 HAA1 GN5 22 GN5 HAA2 HAA2 H 0 0 N N N 9.598 -7.903 23.239 3.332 -1.415 2.199 HAA2 GN5 23 GN5 HAA3 HAA3 H 0 0 N N N 8.284 -7.945 24.463 5.060 -1.000 2.302 HAA3 GN5 24 GN5 HAC1 HAC1 H 0 0 N N N 8.307 -4.403 23.292 6.153 0.267 0.446 HAC1 GN5 25 GN5 HAC2 HAC2 H 0 0 N N N 8.442 -5.487 24.718 5.204 0.754 -0.978 HAC2 GN5 26 GN5 HAC3 HAC3 H 0 0 N N N 9.756 -5.444 23.494 4.921 1.543 0.592 HAC3 GN5 27 GN5 HAD1 HAD1 H 0 0 N N N 6.100 -5.412 22.786 3.730 -2.522 -0.005 HAD1 GN5 28 GN5 HAD2 HAD2 H 0 0 N N N 5.926 -7.197 22.681 4.508 -1.620 -1.327 HAD2 GN5 29 GN5 HAD3 HAD3 H 0 0 N N N 6.316 -6.424 24.255 5.457 -2.107 0.098 HAD3 GN5 30 GN5 HAJ HAJ H 0 1 N N N 6.818 -8.007 20.959 2.783 1.777 1.174 HAJ GN5 31 GN5 HAF HAF H 0 1 N N N 9.519 -4.733 21.457 2.493 -1.649 -1.350 HAF GN5 32 GN5 HAI HAI H 0 1 N N N 7.063 -7.865 18.530 0.575 2.538 0.394 HAI GN5 33 GN5 HAG HAG H 0 1 N N N 9.718 -4.549 19.017 0.286 -0.887 -2.130 HAG GN5 34 GN5 HAK HAK H 0 1 N N N 7.979 -5.119 16.941 -0.932 1.975 -2.264 HAK GN5 35 GN5 HAL HAL H 0 1 N N N 7.459 -7.781 16.608 -1.587 3.057 -0.278 HAL GN5 36 GN5 HAQ HAQ H 0 1 N N N 10.253 -4.802 17.211 -2.022 -0.054 -2.690 HAQ GN5 37 GN5 HAU HAU H 0 1 N N N 8.835 -6.354 12.362 -3.527 -0.253 2.455 HAU GN5 38 GN5 HAT HAT H 0 1 N N N 10.405 -4.621 11.567 -3.898 -2.684 2.081 HAT GN5 39 GN5 HAS HAS H 0 1 N N N 11.820 -3.391 13.188 -3.317 -3.679 -0.086 HAS GN5 40 # 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 GN5 CAA CAB SING N N 1 GN5 CAB CAC SING N N 2 GN5 CAB CAD SING N N 3 GN5 CAB CAE SING N N 4 GN5 CAE CAJ SING Y N 5 GN5 CAE CAF DOUB Y N 6 GN5 CAJ CAI DOUB Y N 7 GN5 CAI CAH SING Y N 8 GN5 CAF CAG SING Y N 9 GN5 CAG CAH DOUB Y N 10 GN5 CAH CAK SING N N 11 GN5 CAK NAL SING N N 12 GN5 CAK NAQ SING N N 13 GN5 NAL CAM SING N N 14 GN5 CAM OAN DOUB N N 15 GN5 CAM CAO SING N N 16 GN5 CAO CAU DOUB Y N 17 GN5 CAO CAP SING Y N 18 GN5 CAU CAT SING Y N 19 GN5 CAT CAS DOUB Y N 20 GN5 CAS NAR SING Y N 21 GN5 NAR CAP DOUB Y N 22 GN5 CAP NAQ SING N N 23 GN5 CAA HAA1 SING N N 24 GN5 CAA HAA2 SING N N 25 GN5 CAA HAA3 SING N N 26 GN5 CAC HAC1 SING N N 27 GN5 CAC HAC2 SING N N 28 GN5 CAC HAC3 SING N N 29 GN5 CAD HAD1 SING N N 30 GN5 CAD HAD2 SING N N 31 GN5 CAD HAD3 SING N N 32 GN5 CAJ HAJ SING N N 33 GN5 CAF HAF SING N N 34 GN5 CAI HAI SING N N 35 GN5 CAG HAG SING N N 36 GN5 CAK HAK SING N N 37 GN5 NAL HAL SING N N 38 GN5 NAQ HAQ SING N N 39 GN5 CAU HAU SING N N 40 GN5 CAT HAT SING N N 41 GN5 CAS HAS SING N N 42 # 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 GN5 InChI InChI 1.03 "InChI=1S/C17H19N3O/c1-17(2,3)12-8-6-11(7-9-12)14-19-15-13(16(21)20-14)5-4-10-18-15/h4-10,14H,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1" GN5 InChIKey InChI 1.03 CFBOGZARBYDHCN-AWEZNQCLSA-N GN5 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2" GN5 SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2" GN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2" GN5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)C2Nc3c(cccn3)C(=O)N2" # 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 GN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-(4-tert-butylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-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 GN5 "Create component" 2015-03-06 EBI GN5 "Initial release" 2015-07-29 RCSB #