data_G9G # _chem_comp.id G9G _chem_comp.name "2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-03 _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 294.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9G _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 3KI2 _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 G9G N11 N11 N 0 1 N N N 36.519 66.492 1.013 5.011 -0.808 0.161 N11 G9G 1 G9G N12 N12 N 0 1 N N N 38.193 66.232 3.275 2.592 0.510 -0.559 N12 G9G 2 G9G N13 N13 N 0 1 N N N 40.413 66.049 8.441 -2.665 2.009 0.132 N13 G9G 3 G9G N14 N14 N 0 1 Y N N 39.253 67.227 5.151 0.322 -0.017 -0.318 N14 G9G 4 G9G CAA CAA C 0 1 N N N 36.078 66.782 -0.353 4.684 -1.434 1.449 CAA G9G 5 G9G OAB OAB O 0 1 N N N 41.499 67.245 10.085 -4.801 1.454 0.352 OAB G9G 6 G9G CAC CAC C 0 1 Y N N 41.379 70.716 7.891 -4.001 -2.643 0.077 CAC G9G 7 G9G CAD CAD C 0 1 Y N N 40.815 70.699 6.614 -2.680 -3.030 -0.091 CAD G9G 8 G9G CAE CAE C 0 1 Y N N 38.742 64.934 5.295 0.960 2.258 -0.283 CAE G9G 9 G9G CAF CAF C 0 1 Y N N 41.444 69.575 8.675 -4.335 -1.308 0.175 CAF G9G 10 G9G CAG CAG C 0 1 Y N N 40.293 69.523 6.106 -1.676 -2.086 -0.164 CAG G9G 11 G9G CAH CAH C 0 1 Y N N 39.281 64.879 6.587 -0.354 2.644 -0.110 CAH G9G 12 G9G CAI CAI C 0 1 N N N 37.482 65.373 1.090 4.160 -1.337 -0.913 CAI G9G 13 G9G CAJ CAJ C 0 1 N N N 37.033 67.750 1.598 4.900 0.655 0.244 CAJ G9G 14 G9G CAK CAK C 0 1 N N N 37.690 65.033 2.573 2.703 -0.953 -0.642 CAK G9G 15 G9G CAL CAL C 0 1 N N N 38.224 67.549 2.559 3.444 1.040 0.515 CAL G9G 16 G9G CAO CAO C 0 1 Y N N 38.719 66.133 4.587 1.269 0.901 -0.385 CAO G9G 17 G9G CAP CAP C 0 1 N N N 40.970 67.231 8.958 -3.648 1.094 0.204 CAP G9G 18 G9G CAQ CAQ C 0 1 Y N N 39.821 66.043 7.145 -1.337 1.655 -0.042 CAQ G9G 19 G9G CAR CAR C 0 1 Y N N 40.902 68.395 8.187 -3.335 -0.340 0.104 CAR G9G 20 G9G CAS CAS C 0 1 Y N N 40.350 68.373 6.895 -1.993 -0.735 -0.068 CAS G9G 21 G9G CAT CAT C 0 1 Y N N 39.803 67.201 6.383 -0.955 0.312 -0.152 CAT G9G 22 G9G HN13 HN13 H 0 0 N N N 40.432 65.210 8.984 -2.894 2.949 0.200 HN13 G9G 23 G9G HAA HAA H 0 1 N N N 35.366 67.621 -0.339 4.839 -2.511 1.379 HAA G9G 24 G9G HAAA HAAA H 0 0 N N N 36.948 67.050 -0.970 5.328 -1.025 2.227 HAAA G9G 25 G9G HAAB HAAB H 0 0 N N N 35.588 65.893 -0.777 3.642 -1.232 1.697 HAAB G9G 26 G9G HAC HAC H 0 1 N N N 41.775 71.643 8.278 -4.775 -3.393 0.132 HAC G9G 27 G9G HAD HAD H 0 1 N N N 40.786 71.603 6.024 -2.435 -4.079 -0.166 HAD G9G 28 G9G HAE HAE H 0 1 N N N 38.341 64.038 4.844 1.742 3.000 -0.340 HAE G9G 29 G9G HAF HAF H 0 1 N N N 41.909 69.604 9.649 -5.366 -1.015 0.306 HAF G9G 30 G9G HAG HAG H 0 1 N N N 39.851 69.495 5.121 -0.649 -2.394 -0.295 HAG G9G 31 G9G HAH HAH H 0 1 N N N 39.280 63.953 7.143 -0.615 3.688 -0.029 HAH G9G 32 G9G HAI HAI H 0 1 N N N 37.086 64.497 0.555 4.475 -0.917 -1.868 HAI G9G 33 G9G HAIA HAIA H 0 0 N N N 38.438 65.667 0.633 4.249 -2.423 -0.946 HAIA G9G 34 G9G HAJ HAJ H 0 1 N N N 37.366 68.398 0.774 5.530 1.022 1.055 HAJ G9G 35 G9G HAJA HAJA H 0 0 N N N 36.216 68.222 2.162 5.225 1.099 -0.697 HAJA G9G 36 G9G HAK HAK H 0 1 N N N 38.421 64.216 2.666 2.379 -1.396 0.299 HAK G9G 37 G9G HAKA HAKA H 0 0 N N N 36.734 64.718 3.018 2.073 -1.320 -1.453 HAKA G9G 38 G9G HAL HAL H 0 1 N N N 38.197 68.350 3.312 3.355 2.125 0.548 HAL G9G 39 G9G HALA HALA H 0 0 N N N 39.152 67.599 1.971 3.128 0.619 1.470 HALA G9G 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 G9G CAA N11 SING N N 1 G9G N11 CAI SING N N 2 G9G N11 CAJ SING N N 3 G9G CAL N12 SING N N 4 G9G CAK N12 SING N N 5 G9G N12 CAO SING N N 6 G9G CAQ N13 SING N N 7 G9G N13 CAP SING N N 8 G9G N13 HN13 SING N N 9 G9G CAO N14 DOUB Y N 10 G9G N14 CAT SING Y N 11 G9G CAA HAA SING N N 12 G9G CAA HAAA SING N N 13 G9G CAA HAAB SING N N 14 G9G CAP OAB DOUB N N 15 G9G CAD CAC DOUB Y N 16 G9G CAC CAF SING Y N 17 G9G CAC HAC SING N N 18 G9G CAG CAD SING Y N 19 G9G CAD HAD SING N N 20 G9G CAO CAE SING Y N 21 G9G CAE CAH DOUB Y N 22 G9G CAE HAE SING N N 23 G9G CAR CAF DOUB Y N 24 G9G CAF HAF SING N N 25 G9G CAG CAS DOUB Y N 26 G9G CAG HAG SING N N 27 G9G CAH CAQ SING Y N 28 G9G CAH HAH SING N N 29 G9G CAI CAK SING N N 30 G9G CAI HAI SING N N 31 G9G CAI HAIA SING N N 32 G9G CAJ CAL SING N N 33 G9G CAJ HAJ SING N N 34 G9G CAJ HAJA SING N N 35 G9G CAK HAK SING N N 36 G9G CAK HAKA SING N N 37 G9G CAL HAL SING N N 38 G9G CAL HALA SING N N 39 G9G CAR CAP SING N N 40 G9G CAT CAQ DOUB Y N 41 G9G CAS CAR SING Y N 42 G9G CAT CAS SING Y N 43 # 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 G9G SMILES_CANONICAL CACTVS 3.352 "CN1CCN(CC1)c2ccc3NC(=O)c4ccccc4c3n2" G9G SMILES CACTVS 3.352 "CN1CCN(CC1)c2ccc3NC(=O)c4ccccc4c3n2" G9G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)c2ccc3c(n2)-c4ccccc4C(=O)N3" G9G SMILES "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)c2ccc3c(n2)-c4ccccc4C(=O)N3" G9G InChI InChI 1.03 "InChI=1S/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)" G9G InChIKey InChI 1.03 YRVTWLAUEOBDFG-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 G9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]naphthyridin-6-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 G9G "Create component" 2009-11-03 RCSB G9G "Modify aromatic_flag" 2011-06-04 RCSB G9G "Modify descriptor" 2011-06-04 RCSB #