data_U91 # _chem_comp.id U91 _chem_comp.name "1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 F4 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-16 _chem_comp.pdbx_modified_date 2017-03-03 _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 379.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U91 _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 5MVD _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 U91 C01 C1 C 0 1 Y N N 14.300 100.453 24.827 -4.441 1.344 0.213 C01 U91 1 U91 C02 C2 C 0 1 Y N N 14.472 100.771 23.412 -3.697 0.138 0.242 C02 U91 2 U91 N03 N1 N 0 1 Y N N 13.016 100.198 24.961 -5.700 1.035 0.036 N03 U91 3 U91 C04 C3 C 0 1 Y N N 13.191 100.635 22.820 -4.595 -0.898 0.071 C04 U91 4 U91 N05 N2 N 0 1 Y N N 12.379 100.303 23.778 -5.815 -0.356 -0.060 N05 U91 5 U91 C06 C4 C 0 1 N N N 10.968 100.096 23.510 -7.062 -1.099 -0.261 C06 U91 6 U91 O07 O1 O 0 1 N N N 15.234 100.392 25.921 -3.937 2.598 0.351 O07 U91 7 U91 C08 C5 C 0 1 N N N 12.743 100.834 21.379 -4.263 -2.367 0.032 C08 U91 8 U91 C09 C6 C 0 1 N N N 15.761 101.100 22.672 -2.241 0.013 0.420 C09 U91 9 U91 O10 O2 O 0 1 N N N 15.890 101.228 21.486 -1.772 -0.096 1.537 O10 U91 10 U91 N11 N3 N 0 1 N N N 16.876 101.159 23.542 -1.427 0.019 -0.655 N11 U91 11 U91 C12 C7 C 0 1 Y N N 18.229 101.392 23.089 -0.038 0.004 -0.482 C12 U91 12 U91 C13 C8 C 0 1 Y N N 18.987 102.146 23.928 0.660 1.201 -0.363 C13 U91 13 U91 C14 C9 C 0 1 Y N N 18.805 100.863 21.948 0.640 -1.209 -0.423 C14 U91 14 U91 C15 C10 C 0 1 Y N N 20.330 102.407 23.633 2.032 1.188 -0.192 C15 U91 15 U91 C16 C11 C 0 1 Y N N 20.139 101.112 21.617 2.012 -1.227 -0.251 C16 U91 16 U91 C17 C12 C 0 1 Y N N 20.916 101.871 22.476 2.716 -0.027 -0.137 C17 U91 17 U91 C18 C13 C 0 1 Y N N 22.356 102.253 22.152 4.187 -0.044 0.047 C18 U91 18 U91 C19 C14 C 0 1 Y N N 23.364 102.155 23.086 5.022 0.481 -0.939 C19 U91 19 U91 C20 C15 C 0 1 Y N N 22.594 102.832 20.895 4.741 -0.578 1.209 C20 U91 20 U91 C21 C16 C 0 1 Y N N 24.626 102.593 22.731 6.390 0.463 -0.762 C21 U91 21 U91 C22 C17 C 0 1 Y N N 23.870 103.271 20.551 6.111 -0.591 1.375 C22 U91 22 U91 C23 C18 C 0 1 Y N N 24.891 103.147 21.479 6.935 -0.075 0.390 C23 U91 23 U91 F24 F1 F 0 1 N N N 18.319 102.587 25.023 -0.003 2.377 -0.417 F24 U91 24 U91 F25 F2 F 0 1 N N N 21.051 103.179 24.494 2.709 2.351 -0.077 F25 U91 25 U91 F26 F3 F 0 1 N N N 20.667 100.587 20.491 2.671 -2.405 -0.193 F26 U91 26 U91 F27 F4 F 0 1 N N N 18.061 100.124 21.123 -0.042 -2.370 -0.533 F27 U91 27 U91 H2 H2 H 0 1 N N N 10.452 99.828 24.444 -7.504 -1.335 0.707 H2 U91 28 U91 H3 H3 H 0 1 N N N 10.533 101.021 23.104 -7.758 -0.491 -0.839 H3 U91 29 U91 H4 H4 H 0 1 N N N 10.849 99.283 22.779 -6.853 -2.023 -0.800 H4 U91 30 U91 H5 H5 H 0 1 N N N 12.823 99.881 20.835 -4.312 -2.777 1.041 H5 U91 31 U91 H6 H6 H 0 1 N N N 11.698 101.178 21.364 -4.979 -2.885 -0.606 H6 U91 32 U91 H7 H7 H 0 1 N N N 13.384 101.587 20.897 -3.257 -2.503 -0.366 H7 U91 33 U91 H8 H8 H 0 1 N N N 16.720 101.033 24.522 -1.804 0.035 -1.549 H8 U91 34 U91 H9 H9 H 0 1 N N N 23.174 101.747 24.068 4.598 0.900 -1.840 H9 U91 35 U91 H10 H10 H 0 1 N N N 21.782 102.938 20.191 4.099 -0.982 1.978 H10 U91 36 U91 H11 H11 H 0 1 N N N 25.431 102.503 23.445 7.038 0.868 -1.526 H11 U91 37 U91 H12 H12 H 0 1 N N N 24.060 103.700 19.578 6.541 -1.005 2.274 H12 U91 38 U91 H13 H13 H 0 1 N N N 25.889 103.478 21.234 8.006 -0.087 0.524 H13 U91 39 U91 H1 H1 H 0 1 N N N 14.776 100.146 26.716 -3.902 2.909 1.265 H1 U91 40 # 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 U91 F26 C16 SING N N 1 U91 C22 C20 DOUB Y N 2 U91 C22 C23 SING Y N 3 U91 C20 C18 SING Y N 4 U91 F27 C14 SING N N 5 U91 C08 C04 SING N N 6 U91 C23 C21 DOUB Y N 7 U91 O10 C09 DOUB N N 8 U91 C16 C14 DOUB Y N 9 U91 C16 C17 SING Y N 10 U91 C14 C12 SING Y N 11 U91 C18 C17 SING N N 12 U91 C18 C19 DOUB Y N 13 U91 C17 C15 DOUB Y N 14 U91 C09 C02 SING N N 15 U91 C09 N11 SING N N 16 U91 C21 C19 SING Y N 17 U91 C04 C02 DOUB Y N 18 U91 C04 N05 SING Y N 19 U91 C12 N11 SING N N 20 U91 C12 C13 DOUB Y N 21 U91 C02 C01 SING Y N 22 U91 C06 N05 SING N N 23 U91 C15 C13 SING Y N 24 U91 C15 F25 SING N N 25 U91 N05 N03 SING Y N 26 U91 C13 F24 SING N N 27 U91 C01 N03 DOUB Y N 28 U91 C01 O07 SING N N 29 U91 C06 H2 SING N N 30 U91 C06 H3 SING N N 31 U91 C06 H4 SING N N 32 U91 C08 H5 SING N N 33 U91 C08 H6 SING N N 34 U91 C08 H7 SING N N 35 U91 N11 H8 SING N N 36 U91 C19 H9 SING N N 37 U91 C20 H10 SING N N 38 U91 C21 H11 SING N N 39 U91 C22 H12 SING N N 40 U91 C23 H13 SING N N 41 U91 O07 H1 SING N N 42 # 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 U91 InChI InChI 1.03 "InChI=1S/C18H13F4N3O2/c1-8-10(18(27)24-25(8)2)17(26)23-16-14(21)12(19)11(13(20)15(16)22)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,23,26)(H,24,27)" U91 InChIKey InChI 1.03 YELPXAASZKFOBT-UHFFFAOYSA-N U91 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(O)c(c1C)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3" U91 SMILES CACTVS 3.385 "Cn1nc(O)c(c1C)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3" U91 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F" U91 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)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 U91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-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 U91 "Create component" 2017-01-16 EBI U91 "Initial release" 2017-03-08 RCSB #