data_9E3 # _chem_comp.id 9E3 _chem_comp.name "5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-21 _chem_comp.pdbx_modified_date 2018-12-07 _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 243.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9E3 _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 5ZIP _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 9E3 C10 C1 C 0 1 Y N N -20.065 -7.079 79.333 -0.934 -1.779 0.595 C10 9E3 1 9E3 C15 C2 C 0 1 Y N N -23.929 -7.756 76.164 3.716 0.165 -0.585 C15 9E3 2 9E3 C17 C3 C 0 1 Y N N -24.499 -7.650 78.231 2.282 -1.285 0.124 C17 9E3 3 9E3 C01 C4 C 0 1 Y N N -23.379 -7.152 81.142 -0.586 1.883 0.859 C01 9E3 4 9E3 C02 C5 C 0 1 Y N N -23.217 -6.062 81.998 -1.735 2.306 0.196 C02 9E3 5 9E3 C03 C6 C 0 1 Y N N -22.040 -5.330 81.969 -2.615 1.405 -0.332 C03 9E3 6 9E3 C04 C7 C 0 1 Y N N -20.991 -5.695 81.063 -2.359 0.024 -0.206 C04 9E3 7 9E3 C05 C8 C 0 1 Y N N -21.145 -6.762 80.223 -1.188 -0.400 0.470 C05 9E3 8 9E3 C06 C9 C 0 1 Y N N -22.364 -7.519 80.262 -0.307 0.557 1.000 C06 9E3 9 9E3 C08 C10 C 0 1 Y N N -18.852 -5.220 80.261 -2.967 -2.168 -0.597 C08 9E3 10 9E3 C09 C11 C 0 1 Y N N -18.913 -6.295 79.364 -1.835 -2.652 0.056 C09 9E3 11 9E3 C12 C12 C 0 1 N N N -22.583 -8.722 79.335 0.941 0.118 1.720 C12 9E3 12 9E3 C14 C13 C 0 1 Y N N -22.925 -8.342 76.930 2.920 0.803 0.296 C14 9E3 13 9E3 F18 F1 F 0 1 N N N -23.953 -7.631 74.807 4.752 0.711 -1.260 F18 9E3 14 9E3 N07 N1 N 0 1 Y N N -19.854 -4.945 81.068 -3.200 -0.883 -0.712 N07 9E3 15 9E3 N13 N2 N 0 1 Y N N -23.325 -8.256 78.184 2.010 -0.119 0.746 N13 9E3 16 9E3 N16 N3 N 0 1 Y N N -24.866 -7.342 77.000 3.303 -1.109 -0.670 N16 9E3 17 9E3 O11 O1 O 0 1 N N N -21.881 -4.233 82.828 -3.731 1.837 -0.975 O11 9E3 18 9E3 H101 H1 H 0 0 N N N -20.144 -7.912 78.650 -0.049 -2.137 1.101 H101 9E3 19 9E3 H171 H2 H 0 0 N N N -25.064 -7.441 79.127 1.744 -2.212 0.261 H171 9E3 20 9E3 H011 H3 H 0 0 N N N -24.300 -7.716 81.162 0.094 2.616 1.268 H011 9E3 21 9E3 H021 H4 H 0 0 N N N -24.007 -5.789 82.682 -1.933 3.363 0.098 H021 9E3 22 9E3 H081 H5 H 0 0 N N N -17.965 -4.605 80.290 -3.671 -2.869 -1.019 H081 9E3 23 9E3 H091 H6 H 0 0 N N N -18.082 -6.512 78.709 -1.670 -3.716 0.134 H091 9E3 24 9E3 H121 H7 H 0 0 N N N -23.155 -9.501 79.860 1.251 0.897 2.417 H121 9E3 25 9E3 H122 H8 H 0 0 N N N -21.613 -9.131 79.016 0.740 -0.801 2.270 H122 9E3 26 9E3 H141 H9 H 0 0 N N N -22.005 -8.779 76.570 2.987 1.840 0.591 H141 9E3 27 9E3 H111 H10 H 0 0 N N N -22.663 -4.129 83.358 -3.609 1.975 -1.924 H111 9E3 28 # 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 9E3 F18 C15 SING N N 1 9E3 C15 C14 DOUB Y N 2 9E3 C15 N16 SING Y N 3 9E3 C14 N13 SING Y N 4 9E3 N16 C17 DOUB Y N 5 9E3 N13 C17 SING Y N 6 9E3 N13 C12 SING N N 7 9E3 C10 C09 DOUB Y N 8 9E3 C10 C05 SING Y N 9 9E3 C12 C06 SING N N 10 9E3 C09 C08 SING Y N 11 9E3 C05 C06 DOUB Y N 12 9E3 C05 C04 SING Y N 13 9E3 C08 N07 DOUB Y N 14 9E3 C06 C01 SING Y N 15 9E3 C04 N07 SING Y N 16 9E3 C04 C03 DOUB Y N 17 9E3 C01 C02 DOUB Y N 18 9E3 C03 C02 SING Y N 19 9E3 C03 O11 SING N N 20 9E3 C10 H101 SING N N 21 9E3 C17 H171 SING N N 22 9E3 C01 H011 SING N N 23 9E3 C02 H021 SING N N 24 9E3 C08 H081 SING N N 25 9E3 C09 H091 SING N N 26 9E3 C12 H121 SING N N 27 9E3 C12 H122 SING N N 28 9E3 C14 H141 SING N N 29 9E3 O11 H111 SING N N 30 # 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 9E3 InChI InChI 1.03 "InChI=1S/C13H10FN3O/c14-12-7-17(8-16-12)6-9-3-4-11(18)13-10(9)2-1-5-15-13/h1-5,7-8,18H,6H2" 9E3 InChIKey InChI 1.03 XHVDVFNHQJLOBV-UHFFFAOYSA-N 9E3 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cn2cnc(F)c2)c3cccnc13" 9E3 SMILES CACTVS 3.385 "Oc1ccc(Cn2cnc(F)c2)c3cccnc13" 9E3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccc(c2nc1)O)Cn3cc(nc3)F" 9E3 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccc(c2nc1)O)Cn3cc(nc3)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 9E3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9E3 "Create component" 2018-03-21 RCSB 9E3 "Initial release" 2018-12-12 RCSB #