data_7OP # _chem_comp.id 7OP _chem_comp.name "[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-25 _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 375.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7OP _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 5TZH _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 7OP N3 N1 N 0 1 Y N N 4.871 3.769 6.850 -5.417 -0.703 0.105 N3 7OP 1 7OP C4 C1 C 0 1 Y N N 6.061 4.395 6.828 -4.754 0.304 0.687 C4 7OP 2 7OP C6 C2 C 0 1 Y N N 6.321 4.073 4.471 -2.736 -0.423 -0.308 C6 7OP 3 7OP C8 C3 C 0 1 Y N N 7.850 5.418 7.219 -4.101 2.046 1.805 C8 7OP 4 7OP C10 C4 C 0 1 N N N 3.108 2.620 5.706 -5.562 -2.689 -1.310 C10 7OP 5 7OP C13 C5 C 0 1 N N N 8.127 3.537 1.120 0.523 1.244 -1.435 C13 7OP 6 7OP C17 C6 C 0 1 N N N 9.043 6.981 1.533 1.849 -0.922 1.017 C17 7OP 7 7OP C20 C7 C 0 1 Y N N 9.656 7.065 3.884 4.060 -1.664 0.145 C20 7OP 8 7OP C21 C8 C 0 1 Y N N 9.949 7.793 5.009 5.387 -1.417 -0.135 C21 7OP 9 7OP C22 C9 C 0 1 Y N N 9.621 9.833 3.787 5.164 0.816 0.728 C22 7OP 10 7OP C26 C10 C 0 1 Y N N 9.928 9.166 4.948 5.941 -0.180 0.155 C26 7OP 11 7OP C23 C11 C 0 1 Y N N 9.326 9.114 2.654 3.833 0.583 1.001 C23 7OP 12 7OP C18 C12 C 0 1 Y N N 9.349 7.744 2.732 3.272 -0.663 0.716 C18 7OP 13 7OP C1 C13 C 0 1 Y N N 5.145 3.443 4.447 -3.417 -1.441 -0.894 C1 7OP 14 7OP C2 C14 C 0 1 Y N N 4.430 3.321 5.724 -4.793 -1.564 -0.666 C2 7OP 15 7OP C12 C15 C 0 1 N N N 7.078 3.268 2.178 -0.978 1.096 -1.176 C12 7OP 16 7OP C16 C16 C 0 1 N N N 7.350 5.731 2.851 -0.522 -0.347 0.811 C16 7OP 17 7OP C14 C17 C 0 1 N N N 8.158 4.963 0.644 1.276 1.178 -0.103 C14 7OP 18 7OP C11 C18 C 0 1 N N S 7.199 4.289 3.290 -1.254 -0.264 -0.532 C11 7OP 19 7OP N7 N2 N 0 1 Y N N 6.723 4.937 7.825 -5.142 1.287 1.492 N7 7OP 20 7OP N9 N3 N 0 1 Y N N 7.918 5.199 5.907 -3.023 1.580 1.219 N9 7OP 21 7OP N5 N4 N 0 1 Y N N 6.769 4.547 5.673 -3.411 0.452 0.485 N5 7OP 22 7OP N15 N5 N 0 1 N N N 8.243 5.890 1.728 0.903 -0.062 0.591 N15 7OP 23 7OP O19 O1 O 0 1 N N N 9.506 7.335 0.460 1.531 -1.910 1.650 O19 7OP 24 7OP F27 F1 F 0 1 N N N 10.216 9.868 6.055 7.242 0.057 -0.120 F27 7OP 25 7OP F24 F2 F 0 1 N N N 9.348 3.207 1.615 0.958 0.208 -2.269 F24 7OP 26 7OP F25 F3 F 0 1 N N N 7.929 2.762 0.027 0.772 2.475 -2.052 F25 7OP 27 7OP H1 H1 H 0 1 N N N 8.626 5.936 7.763 -4.135 2.915 2.446 H1 7OP 28 7OP H2 H2 H 0 1 N N N 2.692 2.595 6.724 -5.559 -3.555 -0.649 H2 7OP 29 7OP H3 H3 H 0 1 N N N 2.417 3.158 5.040 -6.589 -2.371 -1.488 H3 7OP 30 7OP H4 H4 H 0 1 N N N 3.243 1.592 5.340 -5.094 -2.953 -2.258 H4 7OP 31 7OP H5 H5 H 0 1 N N N 9.667 5.985 3.905 3.630 -2.628 -0.082 H5 7OP 32 7OP H6 H6 H 0 1 N N N 10.194 7.292 5.934 5.997 -2.189 -0.581 H6 7OP 33 7OP H7 H7 H 0 1 N N N 9.612 10.913 3.765 5.600 1.778 0.952 H7 7OP 34 7OP H8 H8 H 0 1 N N N 9.083 9.613 1.728 3.228 1.361 1.443 H8 7OP 35 7OP H9 H9 H 0 1 N N N 4.738 3.041 3.531 -2.903 -2.148 -1.528 H9 7OP 36 7OP H10 H10 H 0 1 N N N 6.077 3.337 1.726 -1.311 1.889 -0.507 H10 7OP 37 7OP H11 H11 H 0 1 N N N 7.226 2.259 2.591 -1.518 1.167 -2.121 H11 7OP 38 7OP H12 H12 H 0 1 N N N 7.743 6.315 3.696 -0.939 0.387 1.500 H12 7OP 39 7OP H13 H13 H 0 1 N N N 6.359 6.116 2.568 -0.636 -1.348 1.228 H13 7OP 40 7OP H14 H14 H 0 1 N N N 9.032 5.100 -0.009 2.350 1.184 -0.289 H14 7OP 41 7OP H15 H15 H 0 1 N N N 7.239 5.167 0.074 1.005 2.036 0.513 H15 7OP 42 7OP H16 H16 H 0 1 N N N 8.197 4.068 3.697 -0.899 -1.058 -1.190 H16 7OP 43 # 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 7OP F25 C13 SING N N 1 7OP O19 C17 DOUB N N 2 7OP C14 C13 SING N N 3 7OP C14 N15 SING N N 4 7OP C13 F24 SING N N 5 7OP C13 C12 SING N N 6 7OP C17 N15 SING N N 7 7OP C17 C18 SING N N 8 7OP N15 C16 SING N N 9 7OP C12 C11 SING N N 10 7OP C23 C18 DOUB Y N 11 7OP C23 C22 SING Y N 12 7OP C18 C20 SING Y N 13 7OP C16 C11 SING N N 14 7OP C11 C6 SING N N 15 7OP C22 C26 DOUB Y N 16 7OP C20 C21 DOUB Y N 17 7OP C1 C6 DOUB Y N 18 7OP C1 C2 SING Y N 19 7OP C6 N5 SING Y N 20 7OP C26 C21 SING Y N 21 7OP C26 F27 SING N N 22 7OP N5 N9 SING Y N 23 7OP N5 C4 SING Y N 24 7OP C10 C2 SING N N 25 7OP C2 N3 DOUB Y N 26 7OP N9 C8 DOUB Y N 27 7OP C4 N3 SING Y N 28 7OP C4 N7 DOUB Y N 29 7OP C8 N7 SING Y N 30 7OP C8 H1 SING N N 31 7OP C10 H2 SING N N 32 7OP C10 H3 SING N N 33 7OP C10 H4 SING N N 34 7OP C20 H5 SING N N 35 7OP C21 H6 SING N N 36 7OP C22 H7 SING N N 37 7OP C23 H8 SING N N 38 7OP C1 H9 SING N N 39 7OP C12 H10 SING N N 40 7OP C12 H11 SING N N 41 7OP C16 H12 SING N N 42 7OP C16 H13 SING N N 43 7OP C14 H14 SING N N 44 7OP C14 H15 SING N N 45 7OP C11 H16 SING N N 46 # 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 7OP SMILES ACDLabs 12.01 "n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F" 7OP InChI InChI 1.03 "InChI=1S/C18H16F3N5O/c1-11-6-15(26-17(24-11)22-10-23-26)13-7-18(20,21)9-25(8-13)16(27)12-2-4-14(19)5-3-12/h2-6,10,13H,7-9H2,1H3/t13-/m0/s1" 7OP InChIKey InChI 1.03 IWFCNIDUKUQMFM-ZDUSSCGKSA-N 7OP SMILES_CANONICAL CACTVS 3.385 "Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1" 7OP SMILES CACTVS 3.385 "Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1" 7OP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F" 7OP SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(cc4)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 7OP "SYSTEMATIC NAME" ACDLabs 12.01 "[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone" 7OP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(5~{S})-3,3-bis(fluoranyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluorophenyl)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 7OP "Create component" 2016-11-25 RCSB 7OP "Initial release" 2017-02-22 RCSB #