data_7FX # _chem_comp.id 7FX _chem_comp.name "[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2016-10-19 _chem_comp.pdbx_modified_date 2017-02-17 _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 327.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FX _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 5M4H _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 7FX C01 C1 C 0 1 N N N 30.706 7.943 27.182 -0.001 0.846 0.879 C01 7FX 1 7FX C02 C2 C 0 1 N N S 32.592 6.484 26.380 -2.490 0.848 0.561 C02 7FX 2 7FX C03 C3 C 0 1 Y N N 31.340 7.965 24.823 -1.156 -1.258 0.444 C03 7FX 3 7FX C04 C4 C 0 1 N N N 32.128 5.038 26.563 -3.616 1.314 -0.365 C04 7FX 4 7FX C05 C5 C 0 1 N N N 32.060 7.338 27.527 -1.169 1.495 0.129 C05 7FX 5 7FX C06 C6 C 0 1 Y N N 31.168 7.985 23.498 -1.404 -2.582 0.358 C06 7FX 6 7FX C07 C7 C 0 1 Y N N 31.939 7.067 22.928 -2.794 -2.753 0.336 C07 7FX 7 7FX N08 N1 N 0 1 N N N 30.788 8.633 25.860 0.066 -0.580 0.500 N08 7FX 8 7FX N09 N2 N 0 1 Y N N 32.546 6.406 23.902 -3.360 -1.572 0.406 N09 7FX 9 7FX N13 N3 N 0 1 Y N N 32.174 6.970 25.058 -2.356 -0.608 0.474 N13 7FX 10 7FX C14 C8 C 0 1 Y N N 30.245 10.493 24.509 2.484 -0.412 0.191 C14 7FX 11 7FX C15 C9 C 0 1 Y N N 31.519 10.843 24.071 2.805 0.446 1.248 C15 7FX 12 7FX C16 C10 C 0 1 Y N N 31.700 11.542 22.886 3.972 1.173 1.214 C16 7FX 13 7FX C17 C11 C 0 1 Y N N 30.587 11.891 22.138 4.837 1.057 0.129 C17 7FX 14 7FX C18 C12 C 0 1 Y N N 29.312 11.533 22.591 4.529 0.209 -0.924 C18 7FX 15 7FX C19 C13 C 0 1 Y N N 29.155 10.829 23.788 3.360 -0.531 -0.898 C19 7FX 16 7FX O20 O1 O 0 1 N N N 27.943 10.454 24.279 3.057 -1.361 -1.928 O20 7FX 17 7FX O21 O2 O 0 1 N N N 30.732 12.576 20.972 5.984 1.782 0.100 O21 7FX 18 7FX C22 C14 C 0 1 N N N 30.137 9.784 25.723 1.235 -1.191 0.225 C22 7FX 19 7FX O23 O3 O 0 1 N N N 29.522 10.230 26.688 1.258 -2.387 0.003 O23 7FX 20 7FX F10 F1 F 0 1 N N N 30.800 5.001 26.613 -3.322 0.941 -1.681 F10 7FX 21 7FX F11 F2 F 0 1 N N N 32.554 4.303 25.540 -4.820 0.723 0.030 F11 7FX 22 7FX F12 F3 F 0 1 N N N 32.627 4.552 27.695 -3.734 2.707 -0.291 F12 7FX 23 7FX H1 H1 H 0 1 N N N 30.421 8.670 27.957 0.931 1.341 0.604 H1 7FX 24 7FX H2 H2 H 0 1 N N N 29.950 7.145 27.132 -0.160 0.935 1.953 H2 7FX 25 7FX H3 H3 H 0 1 N N N 33.691 6.496 26.429 -2.719 1.135 1.587 H3 7FX 26 7FX H4 H4 H 0 1 N N N 31.954 6.709 28.423 -1.197 2.561 0.356 H4 7FX 27 7FX H5 H5 H 0 1 N N N 32.774 8.150 27.731 -1.032 1.358 -0.943 H5 7FX 28 7FX H6 H6 H 0 1 N N N 30.501 8.649 22.969 -0.664 -3.368 0.315 H6 7FX 29 7FX H7 H7 H 0 1 N N N 32.050 6.892 21.868 -3.312 -3.698 0.272 H7 7FX 30 7FX H8 H8 H 0 1 N N N 32.379 10.566 24.662 2.136 0.539 2.091 H8 7FX 31 7FX H9 H9 H 0 1 N N N 32.692 11.810 22.552 4.218 1.835 2.030 H9 7FX 32 7FX H10 H10 H 0 1 N N N 28.442 11.803 22.011 5.204 0.124 -1.763 H10 7FX 33 7FX H11 H11 H 0 1 N N N 28.024 10.255 25.204 3.396 -2.261 -1.820 H11 7FX 34 7FX H12 H12 H 0 1 N N N 31.654 12.738 20.812 5.890 2.651 -0.314 H12 7FX 35 # 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 7FX O21 C17 SING N N 1 7FX C17 C18 DOUB Y N 2 7FX C17 C16 SING Y N 3 7FX C18 C19 SING Y N 4 7FX C16 C15 DOUB Y N 5 7FX C07 C06 SING Y N 6 7FX C07 N09 DOUB Y N 7 7FX C06 C03 DOUB Y N 8 7FX C19 O20 SING N N 9 7FX C19 C14 DOUB Y N 10 7FX N09 N13 SING Y N 11 7FX C15 C14 SING Y N 12 7FX C14 C22 SING N N 13 7FX C03 N13 SING Y N 14 7FX C03 N08 SING N N 15 7FX N13 C02 SING N N 16 7FX F11 C04 SING N N 17 7FX C22 N08 SING N N 18 7FX C22 O23 DOUB N N 19 7FX N08 C01 SING N N 20 7FX C02 C04 SING N N 21 7FX C02 C05 SING N N 22 7FX C04 F10 SING N N 23 7FX C04 F12 SING N N 24 7FX C01 C05 SING N N 25 7FX C01 H1 SING N N 26 7FX C01 H2 SING N N 27 7FX C02 H3 SING N N 28 7FX C05 H4 SING N N 29 7FX C05 H5 SING N N 30 7FX C06 H6 SING N N 31 7FX C07 H7 SING N N 32 7FX C15 H8 SING N N 33 7FX C16 H9 SING N N 34 7FX C18 H10 SING N N 35 7FX O20 H11 SING N N 36 7FX O21 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 7FX InChI InChI 1.03 "InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1" 7FX InChIKey InChI 1.03 LQNBNBOAGAFNTE-NSHDSACASA-N 7FX SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F" 7FX SMILES CACTVS 3.385 "Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F" 7FX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F" 7FX SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(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 7FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7FX "Create component" 2016-10-19 EBI 7FX "Initial release" 2017-02-22 RCSB #