data_2O1 # _chem_comp.id 2O1 _chem_comp.name "2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-12 _chem_comp.pdbx_modified_date 2013-12-20 _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 198.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2O1 _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 4NVN _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 2O1 OAA OAA O 0 1 N N N 20.269 5.651 -6.021 -3.325 -1.449 -0.133 OAA 2O1 1 2O1 CAK CAK C 0 1 N N N 20.314 5.036 -4.961 -2.601 -0.492 0.052 CAK 2O1 2 2O1 CAH CAH C 0 1 N N N 21.355 5.308 -4.071 -3.159 0.896 0.314 CAH 2O1 3 2O1 CAG CAG C 0 1 N N N 21.654 4.108 -3.180 -2.253 1.885 -0.433 CAG 2O1 4 2O1 NAI NAI N 0 1 N N N 20.413 3.588 -2.593 -0.891 1.801 0.099 NAI 2O1 5 2O1 CAM CAM C 0 1 Y N N 19.294 3.488 -3.403 -0.350 0.547 0.050 CAM 2O1 6 2O1 CAL CAL C 0 1 Y N N 19.259 4.201 -4.590 -1.137 -0.614 0.041 CAL 2O1 7 2O1 CAF CAF C 0 1 Y N N 18.131 4.097 -5.391 -0.525 -1.878 0.016 CAF 2O1 8 2O1 NAJ NAJ N 0 1 Y N N 17.067 3.278 -5.002 0.778 -2.001 -0.003 NAJ 2O1 9 2O1 CAN CAN C 0 1 Y N N 17.113 2.589 -3.856 1.592 -0.934 0.001 CAN 2O1 10 2O1 CAO CAO C 0 1 Y N N 18.226 2.682 -3.034 1.058 0.379 0.020 CAO 2O1 11 2O1 CAE CAE C 0 1 Y N N 18.266 1.965 -1.847 1.920 1.483 0.026 CAE 2O1 12 2O1 CAC CAC C 0 1 Y N N 17.198 1.160 -1.479 3.269 1.285 -0.003 CAC 2O1 13 2O1 CAB CAB C 0 1 Y N N 16.084 1.065 -2.300 3.799 -0.001 -0.039 CAB 2O1 14 2O1 CAD CAD C 0 1 Y N N 16.045 1.782 -3.487 2.986 -1.099 -0.023 CAD 2O1 15 2O1 H1 H1 H 0 1 N N N 22.259 5.562 -4.644 -4.179 0.966 -0.064 H1 2O1 16 2O1 H2 H2 H 0 1 N N N 21.071 6.162 -3.438 -3.142 1.109 1.383 H2 2O1 17 2O1 H3 H3 H 0 1 N N N 22.130 3.319 -3.781 -2.243 1.638 -1.495 H3 2O1 18 2O1 H4 H4 H 0 1 N N N 22.336 4.416 -2.374 -2.633 2.898 -0.300 H4 2O1 19 2O1 H5 H5 H 0 1 N N N 20.173 4.187 -1.829 -0.844 2.179 1.033 H5 2O1 20 2O1 H6 H6 H 0 1 N N N 18.075 4.650 -6.317 -1.140 -2.765 0.012 H6 2O1 21 2O1 H7 H7 H 0 1 N N N 19.133 2.034 -1.206 1.518 2.485 0.054 H7 2O1 22 2O1 H8 H8 H 0 1 N N N 17.234 0.607 -0.552 3.934 2.136 0.002 H8 2O1 23 2O1 H9 H9 H 0 1 N N N 15.252 0.437 -2.017 4.870 -0.134 -0.063 H9 2O1 24 2O1 H10 H10 H 0 1 N N N 15.179 1.712 -4.128 3.413 -2.091 -0.047 H10 2O1 25 # 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 2O1 OAA CAK DOUB N N 1 2O1 CAF NAJ DOUB Y N 2 2O1 CAF CAL SING Y N 3 2O1 NAJ CAN SING Y N 4 2O1 CAK CAL SING N N 5 2O1 CAK CAH SING N N 6 2O1 CAL CAM DOUB Y N 7 2O1 CAH CAG SING N N 8 2O1 CAN CAD DOUB Y N 9 2O1 CAN CAO SING Y N 10 2O1 CAD CAB SING Y N 11 2O1 CAM CAO SING Y N 12 2O1 CAM NAI SING N N 13 2O1 CAG NAI SING N N 14 2O1 CAO CAE DOUB Y N 15 2O1 CAB CAC DOUB Y N 16 2O1 CAE CAC SING Y N 17 2O1 CAH H1 SING N N 18 2O1 CAH H2 SING N N 19 2O1 CAG H3 SING N N 20 2O1 CAG H4 SING N N 21 2O1 NAI H5 SING N N 22 2O1 CAF H6 SING N N 23 2O1 CAE H7 SING N N 24 2O1 CAC H8 SING N N 25 2O1 CAB H9 SING N N 26 2O1 CAD H10 SING N N 27 # 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 2O1 SMILES ACDLabs 12.01 O=C3c2cnc1ccccc1c2NCC3 2O1 InChI InChI 1.03 "InChI=1S/C12H10N2O/c15-11-5-6-13-12-8-3-1-2-4-10(8)14-7-9(11)12/h1-4,7,13H,5-6H2" 2O1 InChIKey InChI 1.03 PTMYWDHBZAMKMN-UHFFFAOYSA-N 2O1 SMILES_CANONICAL CACTVS 3.385 O=C1CCNc2c1cnc3ccccc23 2O1 SMILES CACTVS 3.385 O=C1CCNc2c1cnc3ccccc23 2O1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c(cn2)C(=O)CCN3" 2O1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c(cn2)C(=O)CCN3" # 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 2O1 "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one" 2O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,3-dihydro-1H-benzo[h][1,6]naphthyridin-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 2O1 "Create component" 2013-12-12 RCSB 2O1 "Initial release" 2013-12-25 RCSB #