data_7OV # _chem_comp.id 7OV _chem_comp.name "[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 F3 I N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-28 _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 501.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7OV _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 5U00 _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 7OV N3 N1 N 0 1 Y N N 6.338 4.545 8.624 -7.033 1.341 -0.309 N3 7OV 1 7OV C4 C1 C 0 1 Y N N 7.559 5.121 8.690 -6.562 0.152 -0.702 C4 7OV 2 7OV C6 C2 C 0 1 Y N N 7.961 4.809 6.352 -4.447 0.659 0.225 C6 7OV 3 7OV C8 C3 C 0 1 Y N N 9.369 6.061 9.208 -6.231 -1.837 -1.510 C8 7OV 4 7OV C10 C4 C 0 1 N N S 8.924 5.010 5.239 -3.018 0.279 0.517 C10 7OV 5 7OV C13 C5 C 0 1 N N N 9.758 4.337 2.996 -1.542 -1.356 1.699 C13 7OV 6 7OV C20 C6 C 0 1 Y N N 11.164 8.492 4.842 1.496 -0.463 -0.813 C20 7OV 7 7OV C22 C7 C 0 1 Y N N 11.076 9.846 4.621 1.679 -1.845 -0.897 C22 7OV 8 7OV C24 C8 C 0 1 Y N N 11.784 10.219 6.865 4.012 -1.558 -0.431 C24 7OV 9 7OV C26 C9 C 0 1 Y N N 11.565 7.994 6.067 2.586 0.365 -0.535 C26 7OV 10 7OV C23 C10 C 0 1 Y N N 11.380 10.707 5.648 2.934 -2.385 -0.706 C23 7OV 11 7OV C25 C11 C 0 1 Y N N 11.888 8.865 7.109 3.836 -0.185 -0.345 C25 7OV 12 7OV C1 C12 C 0 1 Y N N 6.753 4.236 6.238 -4.934 1.863 0.621 C1 7OV 13 7OV C2 C13 C 0 1 Y N N 5.960 4.128 7.465 -6.265 2.190 0.335 C2 7OV 14 7OV C19 C14 C 0 1 N N N 10.847 7.633 3.681 0.155 0.120 -1.022 C19 7OV 15 7OV C12 C15 C 0 1 N N N 8.765 4.036 4.088 -2.991 -0.988 1.375 C12 7OV 16 7OV C16 C16 C 0 1 N N N 8.934 6.459 4.787 -2.280 0.015 -0.800 C16 7OV 17 7OV C14 C17 C 0 1 N N N 9.772 5.788 2.571 -0.787 -1.639 0.395 C14 7OV 18 7OV C11 C18 C 0 1 N N N 4.609 3.483 7.344 -6.819 3.523 0.767 C11 7OV 19 7OV N7 N2 N 0 1 Y N N 8.188 5.626 9.733 -7.119 -0.864 -1.353 N7 7OV 20 7OV N9 N3 N 0 1 Y N N 9.518 5.859 7.896 -5.088 -1.481 -0.972 N9 7OV 21 7OV N5 N4 N 0 1 Y N N 8.355 5.253 7.589 -5.267 -0.198 -0.438 N5 7OV 22 7OV N15 N5 N 0 1 N N N 9.855 6.685 3.699 -0.931 -0.479 -0.495 N15 7OV 23 7OV O21 O1 O 0 1 N N N 11.541 7.814 2.693 0.032 1.141 -1.670 O21 7OV 24 7OV F28 F1 F 0 1 N N N 12.074 11.131 7.828 5.239 -2.092 -0.244 F28 7OV 25 7OV F17 F2 F 0 1 N N N 10.990 3.970 3.473 -0.929 -0.294 2.372 F17 7OV 26 7OV F18 F3 F 0 1 N N N 9.546 3.544 1.904 -1.519 -2.497 2.509 F18 7OV 27 7OV I27 I1 I 0 1 N N N 12.508 8.231 9.020 5.471 1.056 0.072 I27 7OV 28 7OV H1 H1 H 0 1 N N N 10.130 6.535 9.810 -6.420 -2.778 -2.004 H1 7OV 29 7OV H2 H2 H 0 1 N N N 9.923 4.819 5.659 -2.527 1.092 1.052 H2 7OV 30 7OV H3 H3 H 0 1 N N N 10.773 10.227 3.657 0.840 -2.490 -1.111 H3 7OV 31 7OV H4 H4 H 0 1 N N N 11.629 6.927 6.219 2.449 1.434 -0.468 H4 7OV 32 7OV H5 H5 H 0 1 N N N 11.300 11.773 5.496 3.076 -3.453 -0.771 H5 7OV 33 7OV H6 H6 H 0 1 N N N 6.384 3.873 5.290 -4.301 2.561 1.150 H6 7OV 34 7OV H7 H7 H 0 1 N N N 7.746 4.119 3.683 -3.536 -0.810 2.302 H7 7OV 35 7OV H8 H8 H 0 1 N N N 8.931 3.013 4.455 -3.461 -1.806 0.829 H8 7OV 36 7OV H9 H9 H 0 1 N N N 9.227 7.093 5.637 -2.822 -0.734 -1.378 H9 7OV 37 7OV H10 H10 H 0 1 N N N 7.921 6.734 4.457 -2.213 0.940 -1.372 H10 7OV 38 7OV H11 H11 H 0 1 N N N 10.641 5.958 1.918 0.268 -1.805 0.612 H11 7OV 39 7OV H12 H12 H 0 1 N N N 8.848 6.003 2.014 -1.207 -2.523 -0.085 H12 7OV 40 7OV H13 H13 H 0 1 N N N 4.121 3.466 8.329 -6.659 4.257 -0.023 H13 7OV 41 7OV H14 H14 H 0 1 N N N 3.991 4.057 6.638 -7.887 3.427 0.962 H14 7OV 42 7OV H15 H15 H 0 1 N N N 4.726 2.453 6.975 -6.312 3.851 1.675 H15 7OV 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 7OV F18 C13 SING N N 1 7OV C14 C13 SING N N 2 7OV C14 N15 SING N N 3 7OV O21 C19 DOUB N N 4 7OV C13 F17 SING N N 5 7OV C13 C12 SING N N 6 7OV C19 N15 SING N N 7 7OV C19 C20 SING N N 8 7OV N15 C16 SING N N 9 7OV C12 C10 SING N N 10 7OV C22 C20 DOUB Y N 11 7OV C22 C23 SING Y N 12 7OV C16 C10 SING N N 13 7OV C20 C26 SING Y N 14 7OV C10 C6 SING N N 15 7OV C23 C24 DOUB Y N 16 7OV C26 C25 DOUB Y N 17 7OV C1 C6 DOUB Y N 18 7OV C1 C2 SING Y N 19 7OV C6 N5 SING Y N 20 7OV C24 C25 SING Y N 21 7OV C24 F28 SING N N 22 7OV C25 I27 SING N N 23 7OV C11 C2 SING N N 24 7OV C2 N3 DOUB Y N 25 7OV N5 N9 SING Y N 26 7OV N5 C4 SING Y N 27 7OV N9 C8 DOUB Y N 28 7OV N3 C4 SING Y N 29 7OV C4 N7 DOUB Y N 30 7OV C8 N7 SING Y N 31 7OV C8 H1 SING N N 32 7OV C10 H2 SING N N 33 7OV C22 H3 SING N N 34 7OV C26 H4 SING N N 35 7OV C23 H5 SING N N 36 7OV C1 H6 SING N N 37 7OV C12 H7 SING N N 38 7OV C12 H8 SING N N 39 7OV C16 H9 SING N N 40 7OV C16 H10 SING N N 41 7OV C14 H11 SING N N 42 7OV C14 H12 SING N N 43 7OV C11 H13 SING N N 44 7OV C11 H14 SING N N 45 7OV C11 H15 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 7OV SMILES ACDLabs 12.01 "n4c1ncnn1c(C3CC(F)(CN(C(c2cc(c(F)cc2)I)=O)C3)F)cc4C" 7OV InChI InChI 1.03 "InChI=1S/C18H15F3IN5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(20,21)8-26(7-12)16(28)11-2-3-13(19)14(22)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1" 7OV InChIKey InChI 1.03 BCKWAMYDZGLZLN-LBPRGKRZSA-N 7OV SMILES_CANONICAL CACTVS 3.385 "Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(I)c3)n4ncnc4n1" 7OV SMILES CACTVS 3.385 "Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(I)c3)n4ncnc4n1" 7OV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)I)F)(F)F" 7OV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)I)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 7OV "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-fluoro-3-iodophenyl)methanone" 7OV "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-fluoranyl-3-iodanyl-phenyl)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 7OV "Create component" 2016-11-28 RCSB 7OV "Initial release" 2017-02-22 RCSB #