data_9ME # _chem_comp.id 9ME _chem_comp.name "(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _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 267.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ME _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 5O6Z _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 9ME C10 C1 C 0 1 Y N N -16.479 -37.938 -13.598 0.859 -1.346 0.020 C10 9ME 1 9ME C11 C2 C 0 1 Y N N -17.491 -36.998 -13.675 1.961 -2.211 0.106 C11 9ME 2 9ME C01 C3 C 0 1 Y N N -14.087 -37.735 -12.545 -1.680 -1.018 -0.005 C01 9ME 3 9ME C02 C4 C 0 1 N N N -15.081 -37.438 -13.585 -0.509 -1.915 0.018 C02 9ME 4 9ME O01 O1 O 0 1 N N N -14.688 -36.728 -14.517 -0.667 -3.119 0.036 O01 9ME 5 9ME C03 C5 C 0 1 Y N N -14.525 -37.974 -11.236 -2.965 -1.546 -0.166 C03 9ME 6 9ME C04 C6 C 0 1 Y N N -13.602 -38.234 -10.227 -4.057 -0.705 -0.186 C04 9ME 7 9ME C05 C7 C 0 1 Y N N -12.249 -38.250 -10.565 -3.886 0.663 -0.049 C05 9ME 8 9ME F01 F1 F 0 1 N N N -11.389 -38.494 -9.561 -4.961 1.481 -0.071 F01 9ME 9 9ME C06 C8 C 0 1 Y N N -11.818 -38.000 -11.883 -2.611 1.197 0.111 C06 9ME 10 9ME O02 O2 O 0 1 N N N -10.494 -38.012 -12.212 -2.449 2.540 0.246 O02 9ME 11 9ME C07 C9 C 0 1 Y N N -12.730 -37.727 -12.892 -1.510 0.362 0.139 C07 9ME 12 9ME C08 C10 C 0 1 Y N N -19.039 -38.825 -13.701 3.381 -0.304 0.024 C08 9ME 13 9ME C09 C11 C 0 1 Y N N -17.940 -39.709 -13.626 2.225 0.517 -0.056 C09 9ME 14 9ME N01 N1 N 0 1 Y N N -16.674 -39.279 -13.574 1.014 -0.038 -0.055 N01 9ME 15 9ME C12 C12 C 0 1 Y N N -18.800 -37.456 -13.722 3.227 -1.700 0.109 C12 9ME 16 9ME C13 C13 C 0 1 Y N N -18.177 -41.074 -13.605 2.383 1.914 -0.141 C13 9ME 17 9ME C14 C14 C 0 1 Y N N -19.481 -41.578 -13.653 3.632 2.452 -0.145 C14 9ME 18 9ME C15 C15 C 0 1 Y N N -20.561 -40.697 -13.732 4.765 1.644 -0.067 C15 9ME 19 9ME C16 C16 C 0 1 Y N N -20.350 -39.323 -13.754 4.654 0.290 0.023 C16 9ME 20 9ME H1 H1 H 0 1 N N N -17.269 -35.941 -13.698 1.808 -3.278 0.170 H1 9ME 21 9ME H2 H2 H 0 1 N N N -15.581 -37.956 -11.009 -3.102 -2.612 -0.273 H2 9ME 22 9ME H3 H3 H 0 1 N N N -13.924 -38.418 -9.213 -5.049 -1.114 -0.310 H3 9ME 23 9ME H4 H4 H 0 1 N N N -9.977 -38.210 -11.440 -2.480 2.850 1.161 H4 9ME 24 9ME H5 H5 H 0 1 N N N -12.408 -37.517 -13.901 -0.520 0.775 0.263 H5 9ME 25 9ME H6 H6 H 0 1 N N N -19.622 -36.758 -13.774 4.087 -2.350 0.171 H6 9ME 26 9ME H7 H7 H 0 1 N N N -17.343 -41.758 -13.551 1.516 2.555 -0.203 H7 9ME 27 9ME H8 H8 H 0 1 N N N -19.652 -42.644 -13.629 3.748 3.524 -0.210 H8 9ME 28 9ME H9 H9 H 0 1 N N N -21.568 -41.086 -13.776 5.745 2.098 -0.073 H9 9ME 29 9ME H10 H10 H 0 1 N N N -21.188 -38.644 -13.811 5.540 -0.325 0.082 H10 9ME 30 # 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 9ME O01 C02 DOUB N N 1 9ME C16 C15 DOUB Y N 2 9ME C16 C08 SING Y N 3 9ME C15 C14 SING Y N 4 9ME C12 C08 DOUB Y N 5 9ME C12 C11 SING Y N 6 9ME C08 C09 SING Y N 7 9ME C11 C10 DOUB Y N 8 9ME C14 C13 DOUB Y N 9 9ME C09 C13 SING Y N 10 9ME C09 N01 DOUB Y N 11 9ME C10 C02 SING N N 12 9ME C10 N01 SING Y N 13 9ME C02 C01 SING N N 14 9ME C07 C01 DOUB Y N 15 9ME C07 C06 SING Y N 16 9ME C01 C03 SING Y N 17 9ME O02 C06 SING N N 18 9ME C06 C05 DOUB Y N 19 9ME C03 C04 DOUB Y N 20 9ME C05 C04 SING Y N 21 9ME C05 F01 SING N N 22 9ME C11 H1 SING N N 23 9ME C03 H2 SING N N 24 9ME C04 H3 SING N N 25 9ME O02 H4 SING N N 26 9ME C07 H5 SING N N 27 9ME C12 H6 SING N N 28 9ME C13 H7 SING N N 29 9ME C14 H8 SING N N 30 9ME C15 H9 SING N N 31 9ME C16 H10 SING N N 32 # 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 9ME InChI InChI 1.03 "InChI=1S/C16H10FNO2/c17-12-7-5-11(9-15(12)19)16(20)14-8-6-10-3-1-2-4-13(10)18-14/h1-9,19H" 9ME InChIKey InChI 1.03 JNWWABLECBACFV-UHFFFAOYSA-N 9ME SMILES_CANONICAL CACTVS 3.385 "Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2" 9ME SMILES CACTVS 3.385 "Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2" 9ME SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F" 9ME SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F" # 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 9ME "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9ME "Create component" 2017-06-07 RCSB 9ME "Initial release" 2018-06-06 RCSB #