data_M3F # _chem_comp.id M3F _chem_comp.name "1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-14 _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 278.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3F _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 3MHJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 M3F CAA CAA C 0 1 N N N -4.035 14.323 11.537 -0.072 3.056 -0.001 CAA M3F 1 M3F OAB OAB O 0 1 N N N -8.110 10.612 15.118 -2.675 -2.949 -0.001 OAB M3F 2 M3F FAC FAC F 0 1 N N N -6.541 9.966 8.392 4.135 -0.233 1.319 FAC M3F 3 M3F FAD FAD F 0 1 N N N -7.912 11.578 8.194 4.319 0.894 -0.659 FAD M3F 4 M3F FAE FAE F 0 1 N N N -5.875 11.853 7.526 3.951 -1.361 -0.659 FAE M3F 5 M3F CAF CAF C 0 1 Y N N -5.535 13.373 16.676 -4.855 0.548 0.001 CAF M3F 6 M3F CAG CAG C 0 1 Y N N -4.768 14.134 15.787 -4.160 1.743 0.001 CAG M3F 7 M3F CAH CAH C 0 1 Y N N -6.399 12.420 16.153 -4.153 -0.634 0.001 CAH M3F 8 M3F CAI CAI C 0 1 Y N N -4.866 13.922 14.390 -2.774 1.764 0.001 CAI M3F 9 M3F CAJ CAJ C 0 1 Y N N -5.383 12.798 10.094 1.698 1.370 -0.000 CAJ M3F 10 M3F NAK NAK N 0 1 Y N N -7.002 11.278 10.831 1.359 -0.930 0.000 NAK M3F 11 M3F NAL NAL N 0 1 N N N -7.508 11.025 13.030 -0.709 -1.927 0.000 NAL M3F 12 M3F CAM CAM C 0 1 Y N N -5.112 13.235 11.400 0.321 1.601 -0.001 CAM M3F 13 M3F CAN CAN C 0 1 Y N N -6.329 11.822 9.831 2.189 0.084 -0.000 CAN M3F 14 M3F CAO CAO C 0 1 N N N -7.396 11.260 14.346 -2.045 -1.908 -0.001 CAO M3F 15 M3F CAP CAP C 0 1 Y N N -6.458 12.209 14.782 -2.758 -0.622 0.000 CAP M3F 16 M3F CAQ CAQ C 0 1 Y N N -6.754 11.680 12.097 0.041 -0.767 -0.000 CAQ M3F 17 M3F CAR CAR C 0 1 Y N N -5.726 12.976 13.858 -2.027 0.595 0.000 CAR M3F 18 M3F CAS CAS C 0 1 Y N N -5.824 12.655 12.462 -0.552 0.518 -0.000 CAS M3F 19 M3F CAT CAT C 0 1 N N N -6.673 11.297 8.421 3.675 -0.158 0.000 CAT M3F 20 M3F HAA HAA H 0 1 N N N -4.506 15.315 11.478 -0.285 3.375 -1.022 HAA M3F 21 M3F HAAA HAAA H 0 0 N N N -3.527 14.216 12.507 -0.960 3.193 0.615 HAAA M3F 22 M3F HAAB HAAB H 0 0 N N N -3.301 14.217 10.724 0.746 3.653 0.403 HAAB M3F 23 M3F HAF HAF H 0 1 N N N -5.457 13.523 17.743 -5.933 0.543 -0.000 HAF M3F 24 M3F HAG HAG H 0 1 N N N -4.096 14.889 16.169 -4.699 2.680 0.001 HAG M3F 25 M3F HAH HAH H 0 1 N N N -7.027 11.841 16.814 -4.681 -1.578 0.001 HAH M3F 26 M3F HAI HAI H 0 1 N N N -4.255 14.513 13.723 -2.355 2.752 0.001 HAI M3F 27 M3F HAJ HAJ H 0 1 N N N -4.838 13.236 9.271 2.371 2.217 -0.001 HAJ M3F 28 M3F HNAL HNAL H 0 0 N N N -8.170 10.343 12.719 -0.246 -2.780 -0.000 HNAL M3F 29 # 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 M3F CAA CAM SING N N 1 M3F OAB CAO DOUB N N 2 M3F FAC CAT SING N N 3 M3F FAD CAT SING N N 4 M3F FAE CAT SING N N 5 M3F CAF CAG DOUB Y N 6 M3F CAF CAH SING Y N 7 M3F CAG CAI SING Y N 8 M3F CAH CAP DOUB Y N 9 M3F CAI CAR DOUB Y N 10 M3F CAJ CAM DOUB Y N 11 M3F CAJ CAN SING Y N 12 M3F NAK CAN DOUB Y N 13 M3F NAK CAQ SING Y N 14 M3F NAL CAO SING N N 15 M3F NAL CAQ SING N N 16 M3F CAM CAS SING Y N 17 M3F CAN CAT SING N N 18 M3F CAO CAP SING N N 19 M3F CAP CAR SING Y N 20 M3F CAQ CAS DOUB Y N 21 M3F CAR CAS SING Y N 22 M3F CAA HAA SING N N 23 M3F CAA HAAA SING N N 24 M3F CAA HAAB SING N N 25 M3F CAF HAF SING N N 26 M3F CAG HAG SING N N 27 M3F CAH HAH SING N N 28 M3F CAI HAI SING N N 29 M3F CAJ HAJ SING N N 30 M3F NAL HNAL SING N N 31 # 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 M3F SMILES ACDLabs 12.01 "FC(F)(F)c3nc1c(c2c(C(=O)N1)cccc2)c(c3)C" M3F SMILES_CANONICAL CACTVS 3.370 "Cc1cc(nc2NC(=O)c3ccccc3c12)C(F)(F)F" M3F SMILES CACTVS 3.370 "Cc1cc(nc2NC(=O)c3ccccc3c12)C(F)(F)F" M3F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc2c1-c3ccccc3C(=O)N2)C(F)(F)F" M3F SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(nc2c1-c3ccccc3C(=O)N2)C(F)(F)F" M3F InChI InChI 1.03 "InChI=1S/C14H9F3N2O/c1-7-6-10(14(15,16)17)18-12-11(7)8-4-2-3-5-9(8)13(20)19-12/h2-6H,1H3,(H,18,19,20)" M3F InChIKey InChI 1.03 DRKNNRNHSWAINH-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 M3F "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one" M3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-methyl-3-(trifluoromethyl)-5H-benzo[c][1,8]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 M3F "Create component" 2010-04-14 PDBJ M3F "Modify aromatic_flag" 2011-06-04 RCSB M3F "Modify descriptor" 2011-06-04 RCSB #