data_9MH # _chem_comp.id 9MH _chem_comp.name "2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-08 _chem_comp.pdbx_modified_date 2018-06-01 _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 339.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MH _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 5O72 _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 9MH C13 C1 C 0 1 Y N N -7.490 33.880 -10.585 3.959 2.154 -0.042 C13 9MH 1 9MH C12 C2 C 0 1 Y N N -7.523 32.545 -10.264 4.725 1.210 0.624 C12 9MH 2 9MH C10 C3 C 0 1 Y N N -7.990 32.036 -12.575 3.058 -0.460 0.168 C10 9MH 3 9MH C7 C4 C 0 1 Y N N -8.808 28.621 -13.777 0.715 -3.493 0.130 C7 9MH 4 9MH C4 C5 C 0 1 Y N N -6.520 25.697 -13.559 -2.897 -2.952 -0.283 C4 9MH 5 9MH C3 C6 C 0 1 Y N N -5.196 25.471 -13.338 -3.752 -1.902 -0.408 C3 9MH 6 9MH C2 C7 C 0 1 Y N N -4.319 26.521 -13.073 -3.281 -0.583 -0.374 C2 9MH 7 9MH C1 C8 C 0 1 N N N -2.360 25.043 -12.659 -3.990 1.615 0.189 C1 9MH 8 9MH F F1 F 0 1 N N N -7.281 34.780 -9.586 4.399 3.428 -0.145 F 9MH 9 9MH C11 C9 C 0 1 Y N N -7.767 31.624 -11.264 4.283 -0.090 0.732 C11 9MH 10 9MH C14 C10 C 0 1 Y N N -7.701 34.339 -11.907 2.741 1.794 -0.610 C14 9MH 11 9MH O2 O1 O 0 1 N N N -7.723 35.658 -12.267 1.994 2.724 -1.262 O2 9MH 12 9MH C15 C11 C 0 1 Y N N -7.959 33.392 -12.891 2.291 0.490 -0.512 C15 9MH 13 9MH C9 C12 C 0 1 N N N -8.269 31.058 -13.662 2.581 -1.852 0.282 C9 9MH 14 9MH O1 O2 O 0 1 N N N -8.804 31.435 -14.704 3.372 -2.750 0.493 O1 9MH 15 9MH C8 C13 C 0 1 Y N N -7.869 29.617 -13.526 1.138 -2.155 0.138 C8 9MH 16 9MH C6 C14 C 0 1 Y N N -8.397 27.326 -13.780 -0.611 -3.785 -0.007 C6 9MH 17 9MH N2 N1 N 0 1 Y N N -6.590 29.387 -13.260 0.279 -1.160 0.019 N2 9MH 18 9MH C16 C15 C 0 1 Y N N -6.164 28.082 -13.262 -1.029 -1.386 -0.113 C16 9MH 19 9MH C5 C16 C 0 1 Y N N -7.047 27.010 -13.529 -1.520 -2.719 -0.138 C5 9MH 20 9MH C17 C17 C 0 1 Y N N -4.798 27.813 -13.029 -1.936 -0.319 -0.239 C17 9MH 21 9MH N1 N2 N 0 1 N N N -2.944 26.247 -12.866 -4.183 0.476 -0.505 N1 9MH 22 9MH O O3 O 0 1 N N N -2.958 23.971 -12.675 -2.984 1.759 0.851 O 9MH 23 9MH C C18 C 0 1 N N N -0.858 25.104 -12.380 -5.024 2.710 0.141 C 9MH 24 9MH N N3 N 0 1 N N N -0.152 25.873 -13.398 -4.582 3.837 0.975 N 9MH 25 9MH H1 H1 H 0 1 N N N -7.361 32.221 -9.247 5.672 1.495 1.059 H1 9MH 26 9MH H2 H2 H 0 1 N N N -9.841 28.872 -13.965 1.438 -4.289 0.227 H2 9MH 27 9MH H3 H3 H 0 1 N N N -7.177 24.863 -13.760 -3.276 -3.963 -0.295 H3 9MH 28 9MH H4 H4 H 0 1 N N N -4.818 24.460 -13.369 -4.810 -2.087 -0.520 H4 9MH 29 9MH H5 H5 H 0 1 N N N -7.785 30.571 -11.026 4.882 -0.824 1.251 H5 9MH 30 9MH H6 H6 H 0 1 N N N -7.532 36.197 -11.508 2.189 2.793 -2.207 H6 9MH 31 9MH H7 H7 H 0 1 N N N -8.137 33.710 -13.908 1.344 0.210 -0.949 H7 9MH 32 9MH H8 H8 H 0 1 N N N -9.107 26.536 -13.975 -0.954 -4.809 -0.016 H8 9MH 33 9MH H9 H9 H 0 1 N N N -4.122 28.627 -12.814 -1.581 0.701 -0.230 H9 9MH 34 9MH H10 H10 H 0 1 N N N -2.332 27.038 -12.874 -4.948 0.391 -1.096 H10 9MH 35 9MH H11 H11 H 0 1 N N N -0.456 24.080 -12.364 -5.150 3.047 -0.887 H11 9MH 36 9MH H12 H12 H 0 1 N N N -0.696 25.577 -11.400 -5.973 2.330 0.518 H12 9MH 37 9MH H13 H13 H 0 1 N N N 0.825 25.892 -13.184 -3.673 4.166 0.685 H13 9MH 38 9MH H14 H14 H 0 1 N N N -0.289 25.447 -14.292 -5.259 4.585 0.960 H14 9MH 39 # 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 9MH O1 C9 DOUB N N 1 9MH C6 C7 DOUB Y N 2 9MH C6 C5 SING Y N 3 9MH C7 C8 SING Y N 4 9MH C9 C8 SING N N 5 9MH C9 C10 SING N N 6 9MH C4 C5 DOUB Y N 7 9MH C4 C3 SING Y N 8 9MH C5 C16 SING Y N 9 9MH C8 N2 DOUB Y N 10 9MH N C SING N N 11 9MH C3 C2 DOUB Y N 12 9MH C16 N2 SING Y N 13 9MH C16 C17 DOUB Y N 14 9MH C2 C17 SING Y N 15 9MH C2 N1 SING N N 16 9MH C15 C10 DOUB Y N 17 9MH C15 C14 SING Y N 18 9MH N1 C1 SING N N 19 9MH O C1 DOUB N N 20 9MH C1 C SING N N 21 9MH C10 C11 SING Y N 22 9MH O2 C14 SING N N 23 9MH C14 C13 DOUB Y N 24 9MH C11 C12 DOUB Y N 25 9MH C13 C12 SING Y N 26 9MH C13 F SING N N 27 9MH C12 H1 SING N N 28 9MH C7 H2 SING N N 29 9MH C4 H3 SING N N 30 9MH C3 H4 SING N N 31 9MH C11 H5 SING N N 32 9MH O2 H6 SING N N 33 9MH C15 H7 SING N N 34 9MH C6 H8 SING N N 35 9MH C17 H9 SING N N 36 9MH N1 H10 SING N N 37 9MH C H11 SING N N 38 9MH C H12 SING N N 39 9MH N H13 SING N N 40 9MH N H14 SING N N 41 # 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 9MH InChI InChI 1.03 "InChI=1S/C18H14FN3O3/c19-13-5-2-11(7-16(13)23)18(25)14-6-3-10-1-4-12(8-15(10)22-14)21-17(24)9-20/h1-8,23H,9,20H2,(H,21,24)" 9MH InChIKey InChI 1.03 HEOXKDDZAJDQPA-UHFFFAOYSA-N 9MH SMILES_CANONICAL CACTVS 3.385 "NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3" 9MH SMILES CACTVS 3.385 "NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3" 9MH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN" 9MH SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN" # 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 9MH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9MH "Create component" 2017-06-08 EBI 9MH "Initial release" 2018-06-06 RCSB #