data_BXG # _chem_comp.id BXG _chem_comp.name "2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-01 _chem_comp.pdbx_modified_date 2018-09-07 _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 357.748 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXG _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 6AUG _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 BXG C10 C1 C 0 1 Y N N -27.167 32.557 15.869 2.193 0.503 -0.077 C10 BXG 1 BXG N12 N1 N 0 1 N N N -29.338 31.990 14.649 -0.232 0.459 0.249 N12 BXG 2 BXG C13 C2 C 0 1 Y N N -30.338 31.189 13.951 -1.456 1.105 0.390 C13 BXG 3 BXG C15 C3 C 0 1 Y N N -31.317 30.454 11.852 -3.893 1.118 0.331 C15 BXG 4 BXG C17 C4 C 0 1 Y N N -30.399 31.215 9.704 -5.099 -0.878 -0.215 C17 BXG 5 BXG C20 C5 C 0 1 N N N -27.155 32.316 9.800 -5.204 -3.491 -0.892 C20 BXG 6 BXG C21 C6 C 0 1 Y N N -29.421 31.960 11.780 -2.691 -0.941 -0.170 C21 BXG 7 BXG C24 C7 C 0 1 Y N N -31.301 30.423 14.617 -1.520 2.444 0.734 C24 BXG 8 BXG C02 C8 C 0 1 Y N N -26.422 33.428 15.078 3.343 1.236 -0.378 C02 BXG 9 BXG C03 C9 C 0 1 Y N N -25.612 34.383 15.681 4.573 0.608 -0.398 C03 BXG 10 BXG C04 C10 C 0 1 Y N N -25.547 34.476 17.062 4.667 -0.743 -0.119 C04 BXG 11 BXG C05 C11 C 0 1 Y N N -26.297 33.605 17.831 3.531 -1.475 0.180 C05 BXG 12 BXG C09 C12 C 0 1 Y N N -27.109 32.643 17.252 2.296 -0.861 0.203 C09 BXG 13 BXG C11 C13 C 0 1 N N N -28.065 31.521 15.192 0.874 1.168 -0.048 C11 BXG 14 BXG C14 C14 C 0 1 Y N N -30.376 31.193 12.516 -2.674 0.415 0.181 C14 BXG 15 BXG C16 C15 C 0 1 Y N N -31.334 30.466 10.417 -5.107 0.439 0.124 C16 BXG 16 BXG C18 C16 C 0 1 Y N N -29.436 31.970 10.383 -3.898 -1.575 -0.365 C18 BXG 17 BXG C23 C17 C 0 1 Y N N -32.242 29.682 13.877 -2.757 3.062 0.867 C23 BXG 18 BXG N06 N2 N 1 1 N N N -26.222 33.734 19.264 3.642 -2.921 0.477 N06 BXG 19 BXG N22 N3 N 0 1 Y N N -32.238 29.710 12.549 -3.880 2.411 0.676 N22 BXG 20 BXG O07 O1 O 0 1 N N N -26.914 32.832 20.108 2.643 -3.567 0.740 O07 BXG 21 BXG O08 O2 O -1 1 N N N -25.449 34.809 19.748 4.731 -3.465 0.457 O08 BXG 22 BXG O19 O3 O 0 1 N N N -28.488 32.743 9.678 -3.920 -2.891 -0.706 O19 BXG 23 BXG O25 O4 O 0 1 N N N -27.713 30.394 15.136 0.788 2.356 -0.292 O25 BXG 24 BXG H1 H1 H 0 1 N N N -29.545 32.961 14.768 -0.176 -0.503 0.364 H1 BXG 25 BXG H2 H2 H 0 1 N N N -30.418 31.213 8.624 -6.036 -1.392 -0.372 H2 BXG 26 BXG H3 H3 H 0 1 N N N -26.501 32.981 9.217 -5.777 -3.418 0.032 H3 BXG 27 BXG H4 H4 H 0 1 N N N -26.856 32.345 10.858 -5.734 -2.973 -1.691 H4 BXG 28 BXG H5 H5 H 0 1 N N N -27.063 31.287 9.421 -5.079 -4.540 -1.160 H5 BXG 29 BXG H6 H6 H 0 1 N N N -28.679 32.539 12.310 -1.765 -1.485 -0.287 H6 BXG 30 BXG H7 H7 H 0 1 N N N -31.322 30.400 15.697 -0.613 3.007 0.898 H7 BXG 31 BXG H9 H9 H 0 1 N N N -25.030 35.057 15.070 5.463 1.173 -0.631 H9 BXG 32 BXG H10 H10 H 0 1 N N N -24.919 35.219 17.532 5.631 -1.230 -0.136 H10 BXG 33 BXG H11 H11 H 0 1 N N N -27.688 31.971 17.868 1.411 -1.434 0.437 H11 BXG 34 BXG H12 H12 H 0 1 N N N -32.077 29.890 9.885 -6.044 0.963 0.236 H12 BXG 35 BXG H13 H13 H 0 1 N N N -32.976 29.083 14.396 -2.796 4.107 1.137 H13 BXG 36 BXG CL1 CL1 CL 0 0 N Y N -26.785 33.447 13.591 3.227 2.933 -0.728 CL1 BXG 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 BXG O19 C20 SING N N 1 BXG O19 C18 SING N N 2 BXG C17 C18 DOUB Y N 3 BXG C17 C16 SING Y N 4 BXG C18 C21 SING Y N 5 BXG C16 C15 DOUB Y N 6 BXG C21 C14 DOUB Y N 7 BXG C15 C14 SING Y N 8 BXG C15 N22 SING Y N 9 BXG C14 C13 SING Y N 10 BXG N22 C23 DOUB Y N 11 BXG C23 C24 SING Y N 12 BXG C13 C24 DOUB Y N 13 BXG C13 N12 SING N N 14 BXG N12 C11 SING N N 15 BXG C02 C03 DOUB Y N 16 BXG C02 C10 SING Y N 17 BXG O25 C11 DOUB N N 18 BXG C11 C10 SING N N 19 BXG C03 C04 SING Y N 20 BXG C10 C09 DOUB Y N 21 BXG C04 C05 DOUB Y N 22 BXG C09 C05 SING Y N 23 BXG C05 N06 SING N N 24 BXG N06 O08 SING N N 25 BXG N06 O07 DOUB N N 26 BXG N12 H1 SING N N 27 BXG C17 H2 SING N N 28 BXG C20 H3 SING N N 29 BXG C20 H4 SING N N 30 BXG C20 H5 SING N N 31 BXG C21 H6 SING N N 32 BXG C24 H7 SING N N 33 BXG C03 H9 SING N N 34 BXG C04 H10 SING N N 35 BXG C09 H11 SING N N 36 BXG C16 H12 SING N N 37 BXG C23 H13 SING N N 38 BXG C02 CL1 SING N N 39 # 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 BXG SMILES ACDLabs 12.01 "c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc2ccnc3c2cc(cc3)OC)=O" BXG InChI InChI 1.03 "InChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)" BXG InChIKey InChI 1.03 CVTZAGCRUDYUGB-UHFFFAOYSA-N BXG SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1" BXG SMILES CACTVS 3.385 "COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1" BXG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)c(ccn2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]" BXG SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)c(ccn2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]" # 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 BXG "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide" BXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-~{N}-(6-methoxyquinolin-4-yl)-5-nitro-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BXG "Create component" 2017-09-01 RCSB BXG "Modify leaving atom flag" 2017-09-01 RCSB BXG "Initial release" 2018-09-12 RCSB #