data_9MB # _chem_comp.id 9MB _chem_comp.name "2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 F2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _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 315.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MB _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 5O6O _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 9MB O05 O1 O 0 1 N N N -15.107 -37.379 -13.507 1.538 -2.050 0.744 O05 9MB 1 9MB O01 O2 O 0 1 N N N -10.634 -38.141 -12.246 5.409 0.713 0.787 O01 9MB 2 9MB C02 C1 C 0 1 Y N N -11.947 -38.083 -11.833 4.172 0.426 0.302 C02 9MB 3 9MB C20 C2 C 0 1 Y N N -14.617 -37.905 -11.157 1.651 -0.156 -0.692 C20 9MB 4 9MB C21 C3 C 0 1 Y N N -13.665 -38.186 -10.177 2.342 0.942 -1.166 C21 9MB 5 9MB C22 C4 C 0 1 Y N N -12.316 -38.276 -10.509 3.601 1.235 -0.673 C22 9MB 6 9MB F23 F1 F 0 1 N N N -11.384 -38.558 -9.531 4.275 2.309 -1.138 F23 9MB 7 9MB C04 C5 C 0 1 Y N N -14.224 -37.714 -12.467 2.220 -0.970 0.278 C04 9MB 8 9MB C03 C6 C 0 1 Y N N -12.884 -37.779 -12.797 3.481 -0.679 0.774 C03 9MB 9 9MB C06 C7 C 0 1 Y N N -16.382 -37.974 -13.366 0.258 -2.224 0.328 C06 9MB 10 9MB C07 C8 C 0 1 Y N N -17.497 -37.158 -13.389 -0.162 -3.479 -0.095 C07 9MB 11 9MB C08 C9 C 0 1 Y N N -18.774 -37.695 -13.260 -1.470 -3.650 -0.519 C08 9MB 12 9MB C09 C10 C 0 1 Y N N -18.887 -39.073 -13.114 -2.319 -2.555 -0.506 C09 9MB 13 9MB C10 C11 C 0 1 Y N N -17.733 -39.843 -13.099 -1.834 -1.325 -0.070 C10 9MB 14 9MB C11 C12 C 0 1 Y N N -17.797 -41.224 -12.955 -2.733 -0.146 -0.051 C11 9MB 15 9MB C12 C13 C 0 1 Y N N -18.242 -41.806 -11.778 -4.085 -0.292 -0.358 C12 9MB 16 9MB C13 C14 C 0 1 Y N N -18.277 -43.189 -11.654 -4.920 0.807 -0.340 C13 9MB 17 9MB C14 C15 C 0 1 Y N N -17.852 -43.995 -12.702 -4.420 2.055 -0.018 C14 9MB 18 9MB C15 C16 C 0 1 Y N N -17.397 -43.405 -13.872 -3.076 2.212 0.289 C15 9MB 19 9MB O16 O3 O 0 1 N N N -16.962 -44.184 -14.949 -2.590 3.442 0.604 O16 9MB 20 9MB C17 C17 C 0 1 Y N N -17.375 -42.032 -13.992 -2.230 1.113 0.279 C17 9MB 21 9MB F18 F2 F 0 1 N N N -16.921 -41.482 -15.150 -0.921 1.263 0.577 F18 9MB 22 9MB N19 N1 N 0 1 Y N N -16.535 -39.288 -13.229 -0.576 -1.199 0.335 N19 9MB 23 9MB H1 H1 H 0 1 N N N -10.078 -38.356 -11.506 5.403 1.298 1.557 H1 9MB 24 9MB H2 H2 H 0 1 N N N -15.662 -37.837 -10.891 0.667 -0.381 -1.075 H2 9MB 25 9MB H3 H3 H 0 1 N N N -13.977 -38.335 -9.154 1.898 1.575 -1.920 H3 9MB 26 9MB H4 H4 H 0 1 N N N -12.570 -37.591 -13.813 3.924 -1.312 1.528 H4 9MB 27 9MB H5 H5 H 0 1 N N N -17.376 -36.091 -13.508 0.525 -4.313 -0.094 H5 9MB 28 9MB H6 H6 H 0 1 N N N -19.649 -37.062 -13.273 -1.820 -4.615 -0.853 H6 9MB 29 9MB H7 H7 H 0 1 N N N -19.857 -39.537 -13.014 -3.344 -2.655 -0.830 H7 9MB 30 9MB H8 H8 H 0 1 N N N -18.562 -41.183 -10.956 -4.479 -1.265 -0.610 H8 9MB 31 9MB H9 H9 H 0 1 N N N -18.636 -43.639 -10.740 -5.967 0.691 -0.578 H9 9MB 32 9MB H10 H10 H 0 1 N N N -17.876 -45.071 -12.607 -5.078 2.912 -0.005 H10 9MB 33 9MB H11 H11 H 0 1 N N N -17.033 -45.104 -14.724 -2.626 3.649 1.548 H11 9MB 34 # 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 9MB F18 C17 SING N N 1 9MB O16 C15 SING N N 2 9MB C17 C15 DOUB Y N 3 9MB C17 C11 SING Y N 4 9MB C15 C14 SING Y N 5 9MB O05 C06 SING N N 6 9MB O05 C04 SING N N 7 9MB C07 C06 DOUB Y N 8 9MB C07 C08 SING Y N 9 9MB C06 N19 SING Y N 10 9MB C08 C09 DOUB Y N 11 9MB N19 C10 DOUB Y N 12 9MB C09 C10 SING Y N 13 9MB C10 C11 SING N N 14 9MB C11 C12 DOUB Y N 15 9MB C03 C04 DOUB Y N 16 9MB C03 C02 SING Y N 17 9MB C14 C13 DOUB Y N 18 9MB C04 C20 SING Y N 19 9MB O01 C02 SING N N 20 9MB C02 C22 DOUB Y N 21 9MB C12 C13 SING Y N 22 9MB C20 C21 DOUB Y N 23 9MB C22 C21 SING Y N 24 9MB C22 F23 SING N N 25 9MB O01 H1 SING N N 26 9MB C20 H2 SING N N 27 9MB C21 H3 SING N N 28 9MB C03 H4 SING N N 29 9MB C07 H5 SING N N 30 9MB C08 H6 SING N N 31 9MB C09 H7 SING N N 32 9MB C12 H8 SING N N 33 9MB C13 H9 SING N N 34 9MB C14 H10 SING N N 35 9MB O16 H11 SING N N 36 # 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 9MB InChI InChI 1.03 "InChI=1S/C17H11F2NO3/c18-12-8-7-10(9-15(12)22)23-16-6-2-4-13(20-16)11-3-1-5-14(21)17(11)19/h1-9,21-22H" 9MB InChIKey InChI 1.03 URNXTVXZHNOBRL-UHFFFAOYSA-N 9MB SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F" 9MB SMILES CACTVS 3.385 "Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F" 9MB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)F" 9MB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(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 9MB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9MB "Create component" 2017-06-07 RCSB 9MB "Initial release" 2018-06-06 RCSB #