data_5P1 # _chem_comp.id 5P1 _chem_comp.name "2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-03 _chem_comp.pdbx_modified_date 2016-04-29 _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 294.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5P1 _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 5EIT _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 5P1 O01 O1 O 0 1 N N N -16.116 -24.835 0.093 -5.882 -0.414 -0.024 O01 5P1 1 5P1 C02 C1 C 0 1 Y N N -16.701 -25.316 -1.058 -4.525 -0.488 -0.033 C02 5P1 2 5P1 C03 C2 C 0 1 Y N N -18.036 -25.706 -1.052 -3.787 0.412 -0.789 C03 5P1 3 5P1 C04 C3 C 0 1 Y N N -18.626 -26.192 -2.216 -2.410 0.340 -0.799 C04 5P1 4 5P1 C05 C4 C 0 1 Y N N -17.896 -26.281 -3.399 -1.759 -0.638 -0.049 C05 5P1 5 5P1 C06 C5 C 0 1 Y N N -18.494 -26.779 -4.560 -0.278 -0.719 -0.058 C06 5P1 6 5P1 N07 N1 N 0 1 Y N N -18.020 -27.834 -5.256 0.448 -1.843 -0.155 N07 5P1 7 5P1 C08 C6 C 0 1 Y N N -18.844 -28.073 -6.340 1.737 -1.532 -0.131 C08 5P1 8 5P1 C09 C7 C 0 1 Y N N -18.729 -29.076 -7.346 2.901 -2.324 -0.196 C09 5P1 9 5P1 C10 C8 C 0 1 Y N N -19.687 -29.130 -8.357 4.121 -1.726 -0.142 C10 5P1 10 5P1 C11 C9 C 0 1 Y N N -20.729 -28.197 -8.345 4.206 -0.326 -0.023 C11 5P1 11 5P1 O12 O2 O 0 1 N N N -21.683 -28.234 -9.335 5.424 0.278 0.031 O12 5P1 12 5P1 C13 C10 C 0 1 Y N N -20.794 -27.231 -7.340 3.079 0.422 0.038 C13 5P1 13 5P1 N14 N2 N 0 1 Y N N -19.834 -27.187 -6.337 1.848 -0.171 -0.015 N14 5P1 14 5P1 C15 C11 C 0 1 Y N N -19.658 -26.346 -5.228 0.580 0.337 0.025 C15 5P1 15 5P1 C16 C12 C 0 1 N N N -20.558 -25.200 -4.852 0.201 1.791 0.147 C16 5P1 16 5P1 F17 F1 F 0 1 N N N -21.582 -25.658 -4.141 -0.043 2.318 -1.126 F17 5P1 17 5P1 F18 F2 F 0 1 N N N -19.909 -24.301 -4.118 -0.954 1.908 0.928 F18 5P1 18 5P1 F19 F3 F 0 1 N N N -21.012 -24.618 -5.960 1.247 2.496 0.752 F19 5P1 19 5P1 C20 C13 C 0 1 Y N N -16.560 -25.893 -3.402 -2.503 -1.540 0.709 C20 5P1 20 5P1 C21 C14 C 0 1 Y N N -15.964 -25.412 -2.236 -3.880 -1.460 0.719 C21 5P1 21 5P1 H1 H1 H 0 1 N N N -16.754 -24.836 0.797 -6.309 -0.944 -0.711 H1 5P1 22 5P1 H2 H2 H 0 1 N N N -18.616 -25.632 -0.144 -4.292 1.170 -1.370 H2 5P1 23 5P1 H3 H3 H 0 1 N N N -19.660 -26.503 -2.201 -1.836 1.040 -1.389 H3 5P1 24 5P1 H4 H4 H 0 1 N N N -17.913 -29.783 -7.325 2.824 -3.398 -0.287 H4 5P1 25 5P1 H5 H5 H 0 1 N N N -19.626 -29.877 -9.134 5.020 -2.322 -0.190 H5 5P1 26 5P1 H6 H6 H 0 1 N N N -22.318 -27.542 -9.190 6.169 -0.336 -0.020 H6 5P1 27 5P1 H7 H7 H 0 1 N N N -21.599 -26.511 -7.342 3.153 1.495 0.130 H7 5P1 28 5P1 H8 H8 H 0 1 N N N -15.982 -25.965 -4.311 -2.001 -2.299 1.291 H8 5P1 29 5P1 H9 H9 H 0 1 N N N -14.926 -25.113 -2.247 -4.457 -2.159 1.307 H9 5P1 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 5P1 O12 C11 SING N N 1 5P1 C10 C11 SING Y N 2 5P1 C10 C09 DOUB Y N 3 5P1 C11 C13 DOUB Y N 4 5P1 C09 C08 SING Y N 5 5P1 C13 N14 SING Y N 6 5P1 C08 N14 SING Y N 7 5P1 C08 N07 DOUB Y N 8 5P1 N14 C15 SING Y N 9 5P1 F19 C16 SING N N 10 5P1 N07 C06 SING Y N 11 5P1 C15 C16 SING N N 12 5P1 C15 C06 DOUB Y N 13 5P1 C16 F17 SING N N 14 5P1 C16 F18 SING N N 15 5P1 C06 C05 SING N N 16 5P1 C20 C05 DOUB Y N 17 5P1 C20 C21 SING Y N 18 5P1 C05 C04 SING Y N 19 5P1 C21 C02 DOUB Y N 20 5P1 C04 C03 DOUB Y N 21 5P1 C02 C03 SING Y N 22 5P1 C02 O01 SING N N 23 5P1 O01 H1 SING N N 24 5P1 C03 H2 SING N N 25 5P1 C04 H3 SING N N 26 5P1 C09 H4 SING N N 27 5P1 C10 H5 SING N N 28 5P1 O12 H6 SING N N 29 5P1 C13 H7 SING N N 30 5P1 C20 H8 SING N N 31 5P1 C21 H9 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 5P1 InChI InChI 1.03 "InChI=1S/C14H9F3N2O2/c15-14(16,17)13-12(8-1-3-9(20)4-2-8)18-11-6-5-10(21)7-19(11)13/h1-7,20-21H" 5P1 InChIKey InChI 1.03 TYELSYJDLCJDAI-UHFFFAOYSA-N 5P1 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F" 5P1 SMILES CACTVS 3.385 "Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F" 5P1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2c(n3cc(ccc3n2)O)C(F)(F)F)O" 5P1 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2c(n3cc(ccc3n2)O)C(F)(F)F)O" # 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 5P1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-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 5P1 "Create component" 2015-11-03 RCSB 5P1 "Initial release" 2016-05-04 RCSB #