data_3GX # _chem_comp.id 3GX _chem_comp.name "1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-18 _chem_comp.pdbx_modified_date 2015-06-05 _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 240.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GX _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 4W5I _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 3GX CAH C1 C 0 1 N N N -39.936 -12.743 12.641 -0.082 0.771 -0.042 CAH 3GX 1 3GX CAG C2 C 0 1 N N N -39.949 -13.023 14.016 -1.465 0.510 -0.054 CAG 3GX 2 3GX NAB N1 N 0 1 N N N -40.757 -14.002 14.466 -2.359 1.567 -0.076 NAB 3GX 3 3GX CAA C3 C 0 1 N N N -41.548 -14.802 13.503 -1.905 2.931 0.207 CAA 3GX 4 3GX CAC C4 C 0 1 N N N -40.656 -14.476 15.892 -3.770 1.301 -0.388 CAC 3GX 5 3GX CAD C5 C 0 1 N N N -40.353 -13.260 16.801 -4.202 0.062 0.408 CAD 3GX 6 3GX CAE C6 C 0 1 N N N -39.054 -12.589 16.282 -3.375 -1.137 -0.058 CAE 3GX 7 3GX CAF C7 C 0 1 N N N -39.111 -12.328 14.881 -1.908 -0.800 -0.040 CAF 3GX 8 3GX CAK C8 C 0 1 N N N -38.234 -11.371 14.314 -0.967 -1.837 -0.009 CAK 3GX 9 3GX OAL O1 O 0 1 N N N -37.404 -10.763 14.988 -1.344 -2.999 0.006 OAL 3GX 10 3GX NAJ N2 N 0 1 N N N -38.260 -11.106 12.959 0.349 -1.561 0.005 NAJ 3GX 11 3GX CAI C9 C 0 1 N N N -39.099 -11.783 12.082 0.800 -0.269 -0.019 CAI 3GX 12 3GX CAM C10 C 0 1 Y N N -39.137 -11.434 10.691 2.253 0.001 -0.006 CAM 3GX 13 3GX CAN C11 C 0 1 Y N N -38.656 -10.174 10.273 3.163 -1.057 0.018 CAN 3GX 14 3GX CAO C12 C 0 1 Y N N -38.664 -9.764 8.926 4.518 -0.798 0.029 CAO 3GX 15 3GX CAP C13 C 0 1 Y N N -39.207 -10.590 7.960 4.975 0.508 0.016 CAP 3GX 16 3GX CAQ C14 C 0 1 Y N N -39.720 -11.830 8.337 4.079 1.562 -0.009 CAQ 3GX 17 3GX CAR C15 C 0 1 Y N N -39.696 -12.252 9.684 2.721 1.316 -0.025 CAR 3GX 18 3GX H1 H1 H 0 1 N N N -40.601 -13.294 11.992 0.279 1.788 -0.057 H1 3GX 19 3GX H3 H3 H 0 1 N N N -42.144 -15.548 14.048 -1.599 3.412 -0.722 H3 3GX 20 3GX H4 H4 H 0 1 N N N -42.219 -14.138 12.939 -2.718 3.498 0.660 H4 3GX 21 3GX H5 H5 H 0 1 N N N -40.868 -15.314 12.806 -1.060 2.897 0.894 H5 3GX 22 3GX H6 H6 H 0 1 N N N -41.607 -14.938 16.197 -4.380 2.156 -0.098 H6 3GX 23 3GX H7 H7 H 0 1 N N N -39.845 -15.214 15.980 -3.883 1.111 -1.455 H7 3GX 24 3GX H8 H8 H 0 1 N N N -41.187 -12.544 16.757 -4.030 0.233 1.471 H8 3GX 25 3GX H9 H9 H 0 1 N N N -40.211 -13.595 17.839 -5.260 -0.133 0.236 H9 3GX 26 3GX H10 H10 H 0 1 N N N -38.204 -13.257 16.485 -3.559 -1.982 0.605 H10 3GX 27 3GX H11 H11 H 0 1 N N N -38.908 -11.638 16.815 -3.668 -1.404 -1.073 H11 3GX 28 3GX H12 H12 H 0 1 N N N -38.266 -9.496 11.018 2.807 -2.076 0.029 H12 3GX 29 3GX H13 H13 H 0 1 N N N -38.247 -8.807 8.649 5.223 -1.615 0.048 H13 3GX 30 3GX H14 H14 H 0 1 N N N -39.233 -10.279 6.926 6.037 0.706 0.029 H14 3GX 31 3GX H15 H15 H 0 1 N N N -40.143 -12.480 7.585 4.443 2.579 -0.019 H15 3GX 32 3GX H16 H16 H 0 1 N N N -40.111 -13.214 9.948 2.023 2.139 -0.044 H16 3GX 33 3GX H2 H2 H 0 1 N N N -37.652 -10.400 12.595 0.989 -2.290 0.028 H2 3GX 34 # 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 3GX CAP CAQ DOUB Y N 1 3GX CAP CAO SING Y N 2 3GX CAQ CAR SING Y N 3 3GX CAO CAN DOUB Y N 4 3GX CAR CAM DOUB Y N 5 3GX CAN CAM SING Y N 6 3GX CAM CAI SING N N 7 3GX CAI CAH DOUB N N 8 3GX CAI NAJ SING N N 9 3GX CAH CAG SING N N 10 3GX NAJ CAK SING N N 11 3GX CAA NAB SING N N 12 3GX CAG NAB SING N N 13 3GX CAG CAF DOUB N N 14 3GX CAK CAF SING N N 15 3GX CAK OAL DOUB N N 16 3GX NAB CAC SING N N 17 3GX CAF CAE SING N N 18 3GX CAC CAD SING N N 19 3GX CAE CAD SING N N 20 3GX CAH H1 SING N N 21 3GX CAA H3 SING N N 22 3GX CAA H4 SING N N 23 3GX CAA H5 SING N N 24 3GX CAC H6 SING N N 25 3GX CAC H7 SING N N 26 3GX CAD H8 SING N N 27 3GX CAD H9 SING N N 28 3GX CAE H10 SING N N 29 3GX CAE H11 SING N N 30 3GX CAN H12 SING N N 31 3GX CAO H13 SING N N 32 3GX CAP H14 SING N N 33 3GX CAQ H15 SING N N 34 3GX CAR H16 SING N N 35 3GX NAJ H2 SING N N 36 # 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 3GX SMILES ACDLabs 12.01 "O=C1NC(=CC2=C1CCCN2C)c3ccccc3" 3GX InChI InChI 1.03 "InChI=1S/C15H16N2O/c1-17-9-5-8-12-14(17)10-13(16-15(12)18)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,18)" 3GX InChIKey InChI 1.03 DTMHAFMUJHYVGK-UHFFFAOYSA-N 3GX SMILES_CANONICAL CACTVS 3.385 "CN1CCCC2=C1C=C(NC2=O)c3ccccc3" 3GX SMILES CACTVS 3.385 "CN1CCCC2=C1C=C(NC2=O)c3ccccc3" 3GX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCCC2=C1C=C(NC2=O)c3ccccc3" 3GX SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCCC2=C1C=C(NC2=O)c3ccccc3" # 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 3GX "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one" 3GX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5-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 3GX "Create component" 2014-08-18 EBI 3GX "Modify descriptor" 2014-09-05 RCSB 3GX "Initial release" 2015-06-10 RCSB #