data_3NG # _chem_comp.id 3NG _chem_comp.name "5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-16 _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 349.770 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NG _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 3NGA _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 3NG C1 C1 C 0 1 Y N N 46.187 -4.719 37.631 -1.470 0.273 0.017 C1 3NG 1 3NG C2 C2 C 0 1 Y N N 45.151 -5.553 38.122 -2.411 -0.781 0.067 C2 3NG 2 3NG C3 C3 C 0 1 Y N N 44.811 -5.515 39.498 -3.778 -0.502 0.148 C3 3NG 3 3NG C4 C4 C 0 1 Y N N 45.465 -4.655 40.364 -4.212 0.789 0.178 C4 3NG 4 3NG C5 C5 C 0 1 Y N N 46.495 -3.837 39.886 -3.294 1.849 0.129 C5 3NG 5 3NG C6 C6 C 0 1 Y N N 46.865 -3.889 38.544 -1.931 1.596 0.055 C6 3NG 6 3NG C7 C7 C 0 1 Y N N 44.920 -6.345 35.823 -0.520 -2.359 -0.049 C7 3NG 7 3NG C8 C8 C 0 1 Y N N 44.509 -6.391 37.188 -1.919 -2.161 0.033 C8 3NG 8 3NG N9 N9 N 0 1 Y N N 46.570 -4.675 36.335 -0.151 0.023 -0.060 N9 3NG 9 3NG C10 C10 C 0 1 Y N N 45.974 -5.454 35.449 0.354 -1.187 -0.094 C10 3NG 10 3NG C11 C11 C 0 1 Y N N 43.242 -8.008 35.348 -0.938 -4.699 -0.033 C11 3NG 11 3NG N12 N12 N 0 1 Y N N 42.843 -8.085 36.637 -2.240 -4.483 0.043 N12 3NG 12 3NG C13 C13 C 0 1 Y N N 43.465 -7.271 37.514 -2.758 -3.273 0.077 C13 3NG 13 3NG C14 C14 C 0 1 Y N N 44.267 -7.194 34.899 -0.038 -3.669 -0.082 C14 3NG 14 3NG N15 N15 N 0 1 N N N 46.375 -5.396 34.165 1.723 -1.357 -0.174 N15 3NG 15 3NG C16 C16 C 0 1 Y N N 47.354 -4.625 33.530 2.557 -0.246 -0.335 C16 3NG 16 3NG C17 C17 C 0 1 Y N N 48.582 -4.283 34.091 3.821 -0.235 0.240 C17 3NG 17 3NG C18 C18 C 0 1 Y N N 49.485 -3.524 33.333 4.642 0.864 0.078 C18 3NG 18 3NG C19 C19 C 0 1 Y N N 49.202 -3.136 32.028 4.206 1.953 -0.656 C19 3NG 19 3NG C20 C20 C 0 1 Y N N 47.979 -3.473 31.475 2.948 1.945 -1.230 C20 3NG 20 3NG C21 C21 C 0 1 Y N N 47.067 -4.218 32.216 2.124 0.846 -1.076 C21 3NG 21 3NG CL22 CL22 CL 0 0 N N N 50.988 -3.052 34.007 6.223 0.879 0.796 CL22 3NG 22 3NG C23 C23 C 0 1 N N N 47.178 -2.882 40.776 -3.781 3.243 0.162 C23 3NG 23 3NG O24 O24 O 0 1 N N N 48.302 -2.438 40.351 -2.990 4.164 0.119 O24 3NG 24 3NG O25 O25 O 0 1 N N N 46.556 -2.546 41.845 -5.102 3.494 0.239 O25 3NG 25 3NG H3 H3 H 0 1 N N N 44.034 -6.164 39.875 -4.491 -1.311 0.185 H3 3NG 26 3NG H4 H4 H 0 1 N N N 45.181 -4.616 41.405 -5.270 0.998 0.240 H4 3NG 27 3NG H6 H6 H 0 1 N N N 47.688 -3.281 38.197 -1.230 2.416 0.018 H6 3NG 28 3NG H11 H11 H 0 1 N N N 42.728 -8.621 34.622 -0.575 -5.716 -0.058 H11 3NG 29 3NG H13 H13 H 0 1 N N N 43.136 -7.298 38.542 -3.828 -3.142 0.140 H13 3NG 30 3NG H14 H14 H 0 1 N N N 44.563 -7.207 33.861 1.022 -3.866 -0.144 H14 3NG 31 3NG HN15 HN15 H 0 0 N N N 45.884 -6.017 33.554 2.106 -2.246 -0.117 HN15 3NG 32 3NG H17 H17 H 0 1 N N N 48.834 -4.597 35.093 4.161 -1.085 0.814 H17 3NG 33 3NG H19 H19 H 0 1 N N N 49.927 -2.579 31.453 4.849 2.812 -0.781 H19 3NG 34 3NG H20 H20 H 0 1 N N N 47.733 -3.159 30.471 2.610 2.796 -1.802 H20 3NG 35 3NG H21 H21 H 0 1 N N N 46.120 -4.489 31.773 1.142 0.841 -1.525 H21 3NG 36 3NG HO25 HO25 H 0 0 N N N 47.059 -1.889 42.312 -5.373 4.422 0.257 HO25 3NG 37 # 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 3NG C1 C2 DOUB Y N 1 3NG C1 N9 SING Y N 2 3NG C1 C6 SING Y N 3 3NG C2 C3 SING Y N 4 3NG C8 C2 SING Y N 5 3NG C3 C4 DOUB Y N 6 3NG C3 H3 SING N N 7 3NG C4 C5 SING Y N 8 3NG C4 H4 SING N N 9 3NG C5 C6 DOUB Y N 10 3NG C5 C23 SING N N 11 3NG C6 H6 SING N N 12 3NG C14 C7 SING Y N 13 3NG C10 C7 SING Y N 14 3NG C7 C8 DOUB Y N 15 3NG C8 C13 SING Y N 16 3NG C10 N9 DOUB Y N 17 3NG N15 C10 SING N N 18 3NG C14 C11 DOUB Y N 19 3NG C11 N12 SING Y N 20 3NG C11 H11 SING N N 21 3NG N12 C13 DOUB Y N 22 3NG C13 H13 SING N N 23 3NG C14 H14 SING N N 24 3NG C16 N15 SING N N 25 3NG N15 HN15 SING N N 26 3NG C21 C16 DOUB Y N 27 3NG C16 C17 SING Y N 28 3NG C18 C17 DOUB Y N 29 3NG C17 H17 SING N N 30 3NG C19 C18 SING Y N 31 3NG C18 CL22 SING N N 32 3NG C20 C19 DOUB Y N 33 3NG C19 H19 SING N N 34 3NG C20 C21 SING Y N 35 3NG C20 H20 SING N N 36 3NG C21 H21 SING N N 37 3NG O24 C23 DOUB N N 38 3NG C23 O25 SING N N 39 3NG O25 HO25 SING N N 40 # 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 3NG SMILES ACDLabs 12.01 "O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4" 3NG SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24" 3NG SMILES CACTVS 3.370 "OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24" 3NG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O" 3NG SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O" 3NG InChI InChI 1.03 "InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)" 3NG InChIKey InChI 1.03 MUOKSQABCJCOPU-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 3NG "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid" 3NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3NG "Create component" 2010-06-16 RCSB 3NG "Modify aromatic_flag" 2011-06-04 RCSB 3NG "Modify descriptor" 2011-06-04 RCSB #