data_P6Y # _chem_comp.id P6Y _chem_comp.name "N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-02 _chem_comp.pdbx_modified_date 2020-01-31 _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 339.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6Y _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 6PZO _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 P6Y C13 C1 C 0 1 Y N N -35.070 -5.325 11.518 -2.640 0.753 0.086 C13 P6Y 1 P6Y C15 C2 C 0 1 Y N N -37.014 -6.188 12.685 -2.974 3.118 0.170 C15 P6Y 2 P6Y C24 C3 C 0 1 Y N N -28.505 -4.842 9.189 3.886 -0.405 -1.031 C24 P6Y 3 P6Y C02 C4 C 0 1 N N N -28.141 -3.558 7.091 5.953 0.253 0.193 C02 P6Y 4 P6Y C05 C5 C 0 1 Y N N -28.922 -3.884 8.288 4.541 -0.185 0.182 C05 P6Y 5 P6Y C06 C6 C 0 1 Y N N -30.135 -3.241 8.556 3.857 -0.379 1.383 C06 P6Y 6 P6Y C07 C7 C 0 1 Y N N -30.889 -3.562 9.692 2.540 -0.788 1.365 C07 P6Y 7 P6Y C08 C8 C 0 1 Y N N -30.471 -4.533 10.608 1.896 -1.005 0.159 C08 P6Y 8 P6Y C09 C9 C 0 1 N N N -31.224 -4.916 11.860 0.456 -1.451 0.147 C09 P6Y 9 P6Y C11 C10 C 0 1 N N N -33.733 -4.671 11.565 -1.757 -0.433 0.110 C11 P6Y 10 P6Y C14 C11 C 0 1 Y N N -35.767 -5.583 12.705 -2.105 2.041 0.198 C14 P6Y 11 P6Y C16 C12 C 0 1 Y N N -37.579 -6.537 11.460 -4.332 2.888 0.036 C16 P6Y 12 P6Y C18 C13 C 0 1 Y N N -35.727 -5.711 10.355 -4.021 0.606 -0.052 C18 P6Y 13 P6Y C19 C14 C 0 1 N N N -35.164 -5.527 8.948 -4.617 -0.772 -0.180 C19 P6Y 14 P6Y C23 C15 C 0 1 Y N N -29.262 -5.146 10.305 2.568 -0.814 -1.035 C23 P6Y 15 P6Y F20 F1 F 0 1 N N N -36.038 -4.834 8.213 -4.357 -1.502 0.985 F20 P6Y 16 P6Y F21 F2 F 0 1 N N N -34.014 -4.862 8.877 -6.000 -0.667 -0.366 F21 P6Y 17 P6Y F22 F3 F 0 1 N N N -34.941 -6.670 8.267 -4.048 -1.427 -1.277 F22 P6Y 18 P6Y N03 N1 N 0 1 N N N -28.626 -2.451 6.355 6.610 0.440 -0.968 N03 P6Y 19 P6Y N10 N2 N 0 1 N N N -32.595 -5.442 11.774 -0.419 -0.276 0.124 N10 P6Y 20 P6Y N17 N3 N 0 1 Y N N -36.943 -6.302 10.298 -4.808 1.662 -0.073 N17 P6Y 21 P6Y O01 O1 O 0 1 N N N -27.164 -4.170 6.700 6.521 0.445 1.251 O01 P6Y 22 P6Y O04 O2 O 0 1 N N N -27.825 -2.254 5.278 7.963 0.860 -0.957 O04 P6Y 23 P6Y O12 O3 O 0 1 N N N -33.693 -3.460 11.399 -2.238 -1.549 0.116 O12 P6Y 24 P6Y H1 H1 H 0 1 N N N -37.541 -6.386 13.607 -2.598 4.126 0.254 H1 P6Y 25 P6Y H2 H2 H 0 1 N N N -27.574 -5.362 9.020 4.408 -0.252 -1.964 H2 P6Y 26 P6Y H3 H3 H 0 1 N N N -30.496 -2.484 7.875 4.359 -0.211 2.324 H3 P6Y 27 P6Y H4 H4 H 0 1 N N N -31.821 -3.044 9.866 2.009 -0.939 2.293 H4 P6Y 28 P6Y H5 H5 H 0 1 N N N -30.622 -5.685 12.367 0.272 -2.058 -0.739 H5 P6Y 29 P6Y H6 H6 H 0 1 N N N -31.271 -4.014 12.488 0.251 -2.039 1.041 H6 P6Y 30 P6Y H7 H7 H 0 1 N N N -35.326 -5.306 13.651 -1.041 2.192 0.302 H7 P6Y 31 P6Y H8 H8 H 0 1 N N N -38.551 -7.008 11.443 -5.013 3.726 0.014 H8 P6Y 32 P6Y H9 H9 H 0 1 N N N -28.892 -5.904 10.980 2.059 -0.980 -1.973 H9 P6Y 33 P6Y H10 H10 H 0 1 N N N -29.429 -1.903 6.590 6.157 0.287 -1.812 H10 P6Y 34 P6Y H11 H11 H 0 1 N N N -32.718 -6.429 11.873 -0.035 0.615 0.119 H11 P6Y 35 P6Y H12 H12 H 0 1 N N N -27.137 -2.909 5.270 8.349 0.966 -1.837 H12 P6Y 36 # # 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 P6Y O04 N03 SING N N 1 P6Y N03 C02 SING N N 2 P6Y O01 C02 DOUB N N 3 P6Y C02 C05 SING N N 4 P6Y F20 C19 SING N N 5 P6Y F22 C19 SING N N 6 P6Y C05 C06 DOUB Y N 7 P6Y C05 C24 SING Y N 8 P6Y C06 C07 SING Y N 9 P6Y F21 C19 SING N N 10 P6Y C19 C18 SING N N 11 P6Y C24 C23 DOUB Y N 12 P6Y C07 C08 DOUB Y N 13 P6Y N17 C18 DOUB Y N 14 P6Y N17 C16 SING Y N 15 P6Y C23 C08 SING Y N 16 P6Y C18 C13 SING Y N 17 P6Y C08 C09 SING N N 18 P6Y O12 C11 DOUB N N 19 P6Y C16 C15 DOUB Y N 20 P6Y C13 C11 SING N N 21 P6Y C13 C14 DOUB Y N 22 P6Y C11 N10 SING N N 23 P6Y N10 C09 SING N N 24 P6Y C15 C14 SING Y N 25 P6Y C15 H1 SING N N 26 P6Y C24 H2 SING N N 27 P6Y C06 H3 SING N N 28 P6Y C07 H4 SING N N 29 P6Y C09 H5 SING N N 30 P6Y C09 H6 SING N N 31 P6Y C14 H7 SING N N 32 P6Y C16 H8 SING N N 33 P6Y C23 H9 SING N N 34 P6Y N03 H10 SING N N 35 P6Y N10 H11 SING N N 36 P6Y O04 H12 SING N N 37 # # 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 P6Y SMILES ACDLabs 12.01 "c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F" P6Y InChI InChI 1.03 "InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)" P6Y InChIKey InChI 1.03 SQBRKYYJEYSFMY-UHFFFAOYSA-N P6Y SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1" P6Y SMILES CACTVS 3.385 "ONC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1" P6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO" P6Y SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO" # # 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 P6Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide" P6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[4-(oxidanylcarbamoyl)phenyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P6Y "Create component" 2019-08-02 RCSB P6Y "Initial release" 2020-02-05 RCSB ##