data_9MK # _chem_comp.id 9MK _chem_comp.name "(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 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 2017-06-08 _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 281.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MK _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 5O6X _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 9MK C1 C1 C 0 1 Y N N -6.017 25.855 -13.787 -4.571 1.134 0.031 C1 9MK 1 9MK C2 C2 C 0 1 Y N N -4.927 26.695 -13.559 -3.516 2.034 0.174 C2 9MK 2 9MK C9 C3 C 0 1 Y N N -6.978 31.941 -8.657 4.426 -0.437 0.159 C9 9MK 3 9MK C8 C4 C 0 1 Y N N -7.353 31.464 -9.898 3.411 -1.369 0.166 C8 9MK 4 9MK C7 C5 C 0 1 Y N N -7.465 32.325 -10.980 2.083 -0.956 0.019 C7 9MK 5 9MK C4 C6 C 0 1 Y N N -6.386 28.563 -13.103 -1.944 0.231 0.082 C4 9MK 6 9MK C3 C7 C 0 1 Y N N -5.092 28.005 -13.224 -2.226 1.606 0.200 C3 9MK 7 9MK C16 C8 C 0 1 Y N N -7.286 26.380 -13.670 -4.339 -0.203 -0.085 C16 9MK 8 9MK C6 C9 C 0 1 N N N -7.862 31.832 -12.328 0.994 -1.951 0.027 C6 9MK 9 9MK C5 C10 C 0 1 Y N N -7.750 30.377 -12.682 -0.418 -1.503 -0.004 C5 9MK 10 9MK C10 C11 C 0 1 Y N N -6.724 33.280 -8.515 4.136 0.909 0.007 C10 9MK 11 9MK C15 C12 C 0 1 Y N N -7.504 27.738 -13.341 -3.021 -0.683 -0.063 C15 9MK 12 9MK C14 C13 C 0 1 Y N N -8.782 28.323 -13.246 -2.742 -2.058 -0.180 C14 9MK 13 9MK C13 C14 C 0 1 Y N N -8.905 29.637 -12.919 -1.437 -2.458 -0.150 C13 9MK 14 9MK C12 C15 C 0 1 Y N N -7.199 33.681 -10.815 1.791 0.402 -0.133 C12 9MK 15 9MK O O1 O 0 1 N N N -8.280 32.631 -13.161 1.255 -3.138 0.058 O 9MK 16 9MK C11 C16 C 0 1 Y N N -6.826 34.177 -9.574 2.818 1.328 -0.144 C11 9MK 17 9MK F F1 F 0 1 N N N -6.366 33.751 -7.304 5.136 1.818 0.007 F 9MK 18 9MK O1 O2 O 0 1 N N N -6.517 35.486 -9.385 2.538 2.651 -0.293 O1 9MK 19 9MK N N1 N 0 1 Y N N -6.520 29.884 -12.761 -0.689 -0.217 0.105 N 9MK 20 9MK C C17 C 0 1 N N N -5.803 24.411 -14.165 -5.988 1.647 0.013 C 9MK 21 9MK H1 H1 H 0 1 N N N -3.927 26.297 -13.650 -3.727 3.090 0.264 H1 9MK 22 9MK H2 H2 H 0 1 N N N -6.887 31.271 -7.815 5.451 -0.757 0.277 H2 9MK 23 9MK H3 H3 H 0 1 N N N -7.561 30.412 -10.027 3.641 -2.418 0.284 H3 9MK 24 9MK H4 H4 H 0 1 N N N -4.225 28.625 -13.049 -1.421 2.316 0.310 H4 9MK 25 9MK H5 H5 H 0 1 N N N -8.138 25.736 -13.834 -5.166 -0.889 -0.194 H5 9MK 26 9MK H6 H6 H 0 1 N N N -9.664 27.728 -13.433 -3.539 -2.778 -0.291 H6 9MK 27 9MK H7 H7 H 0 1 N N N -9.879 30.097 -12.845 -1.190 -3.505 -0.238 H7 9MK 28 9MK H8 H8 H 0 1 N N N -7.283 34.351 -11.658 0.768 0.727 -0.247 H8 9MK 29 9MK H9 H9 H 0 1 N N N -6.288 35.630 -8.474 2.390 3.118 0.541 H9 9MK 30 9MK H10 H10 H 0 1 N N N -5.739 24.324 -15.260 -6.378 1.673 1.031 H10 9MK 31 9MK H11 H11 H 0 1 N N N -4.868 24.049 -13.713 -6.006 2.652 -0.408 H11 9MK 32 9MK H12 H12 H 0 1 N N N -6.646 23.807 -13.798 -6.606 0.987 -0.596 H12 9MK 33 # 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 9MK C C1 SING N N 1 9MK C1 C16 DOUB Y N 2 9MK C1 C2 SING Y N 3 9MK C16 C15 SING Y N 4 9MK C2 C3 DOUB Y N 5 9MK C15 C14 SING Y N 6 9MK C15 C4 DOUB Y N 7 9MK C14 C13 DOUB Y N 8 9MK C3 C4 SING Y N 9 9MK O C6 DOUB N N 10 9MK C4 N SING Y N 11 9MK C13 C5 SING Y N 12 9MK N C5 DOUB Y N 13 9MK C5 C6 SING N N 14 9MK C6 C7 SING N N 15 9MK C7 C12 DOUB Y N 16 9MK C7 C8 SING Y N 17 9MK C12 C11 SING Y N 18 9MK C8 C9 DOUB Y N 19 9MK C11 O1 SING N N 20 9MK C11 C10 DOUB Y N 21 9MK C9 C10 SING Y N 22 9MK C10 F SING N N 23 9MK C2 H1 SING N N 24 9MK C9 H2 SING N N 25 9MK C8 H3 SING N N 26 9MK C3 H4 SING N N 27 9MK C16 H5 SING N N 28 9MK C14 H6 SING N N 29 9MK C13 H7 SING N N 30 9MK C12 H8 SING N N 31 9MK O1 H9 SING N N 32 9MK C H10 SING N N 33 9MK C H11 SING N N 34 9MK C H12 SING N N 35 # 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 9MK InChI InChI 1.03 "InChI=1S/C17H12FNO2/c1-10-2-6-14-11(8-10)4-7-15(19-14)17(21)12-3-5-13(18)16(20)9-12/h2-9,20H,1H3" 9MK InChIKey InChI 1.03 DIBIPWTWYDLKIZ-UHFFFAOYSA-N 9MK SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3" 9MK SMILES CACTVS 3.385 "Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3" 9MK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F" 9MK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(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 9MK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-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 9MK "Create component" 2017-06-08 EBI 9MK "Initial release" 2018-06-06 RCSB #