data_F7N # _chem_comp.id F7N _chem_comp.name "[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H35 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-06-07 _chem_comp.pdbx_modified_date 2018-12-28 _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 470.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7N _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 6GPS _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 F7N C4 C1 C 0 1 N N N 13.827 -14.552 -15.217 -6.739 0.917 1.957 C4 F7N 1 F7N C5 C2 C 0 1 N N N 12.889 -14.047 -14.147 -5.213 0.848 2.065 C5 F7N 2 F7N C6 C3 C 0 1 N N S 11.529 -14.722 -14.245 -4.642 0.278 0.762 C6 F7N 3 F7N C8 C4 C 0 1 N N N 11.915 -17.956 -12.619 -4.341 3.148 -1.493 C8 F7N 4 F7N C10 C5 C 0 1 N N N 6.934 -11.960 -9.981 1.826 -2.598 1.929 C10 F7N 5 F7N C13 C6 C 0 1 Y N N 5.012 -10.036 -10.574 2.900 -0.292 0.663 C13 F7N 6 F7N C17 C7 C 0 1 Y N N 3.365 -8.481 -9.740 4.782 1.123 0.255 C17 F7N 7 F7N C20 C8 C 0 1 N N N 7.117 -14.934 -13.571 -1.925 -2.518 -1.267 C20 F7N 8 F7N C21 C9 C 0 1 N N S 7.037 -14.193 -12.215 -0.640 -1.749 -0.897 C21 F7N 9 F7N C22 C10 C 0 1 N N N 8.527 -14.179 -11.805 -1.089 -0.394 -0.322 C22 F7N 10 F7N C24 C11 C 0 1 N N N 6.481 -12.763 -12.384 0.140 -2.516 0.139 C24 F7N 11 F7N C26 C12 C 0 1 N N N 6.453 -16.428 -10.982 0.547 -2.882 -2.780 C26 F7N 12 F7N C1 C13 C 0 1 N N S 11.712 -16.234 -14.286 -5.103 1.151 -0.409 C1 F7N 13 F7N C11 C14 C 0 1 N N N 5.752 -11.913 -9.032 3.297 -2.640 1.520 C11 F7N 14 F7N C12 C15 C 0 1 N N N 5.959 -10.506 -11.653 1.405 -0.476 0.656 C12 F7N 15 F7N C14 C16 C 0 1 Y N N 4.915 -10.695 -9.322 3.767 -1.281 1.068 C14 F7N 16 F7N C16 C17 C 0 1 Y N N 3.337 -9.192 -8.553 5.594 0.089 0.681 C16 F7N 17 F7N C18 C18 C 0 1 Y N N 4.212 -8.915 -10.747 3.410 0.932 0.245 C18 F7N 18 F7N C19 C19 C 0 1 N N N 8.447 -14.482 -14.193 -3.018 -1.887 -0.369 C19 F7N 19 F7N C2 C20 C 0 1 N N N 12.657 -16.604 -15.405 -6.633 1.208 -0.421 C2 F7N 20 F7N C23 C21 C 0 1 N N R 9.293 -14.800 -12.966 -2.631 -0.387 -0.363 C23 F7N 21 F7N C25 C22 C 0 1 N N N 6.091 -14.951 -11.173 0.218 -1.530 -2.145 C25 F7N 22 F7N C27 C23 C 0 1 N N N 4.605 -14.845 -11.522 -0.551 -0.668 -3.148 C27 F7N 23 F7N C29 C24 C 0 1 N N N 2.503 -7.274 -9.941 5.378 2.433 -0.191 C29 F7N 24 F7N F30 F1 F 0 1 N N N 3.059 -6.366 -10.741 5.020 2.680 -1.521 F30 F7N 25 F7N F31 F2 F 0 1 N N N 1.323 -7.567 -10.478 4.895 3.465 0.621 F31 F7N 26 F7N F32 F3 F 0 1 N N N 2.234 -6.634 -8.804 6.772 2.371 -0.087 F32 F7N 27 F7N N15 N1 N 0 1 Y N N 4.093 -10.283 -8.338 5.076 -1.056 1.067 N15 F7N 28 F7N N33 N2 N 1 1 N N N 10.698 -14.278 -13.071 -3.175 0.279 0.828 N33 F7N 29 F7N N9 N3 N 0 1 N N N 6.474 -11.858 -11.376 1.081 -1.890 0.874 N9 F7N 30 F7N O28 O1 O 0 1 N N N 6.054 -12.438 -13.477 -0.078 -3.696 0.312 O28 F7N 31 F7N O3 O2 O 0 1 N N N 13.934 -15.980 -15.191 -7.100 1.718 0.830 O3 F7N 32 F7N O7 O3 O 0 1 N N N 12.275 -16.645 -13.038 -4.577 2.471 -0.257 O7 F7N 33 F7N H37 H1 H 0 1 N N N 14.824 -14.116 -15.053 -7.140 -0.089 1.832 H37 F7N 34 F7N H38 H2 H 0 1 N N N 13.447 -14.240 -16.201 -7.148 1.361 2.865 H38 F7N 35 F7N H39 H3 H 0 1 N N N 13.324 -14.258 -13.159 -4.814 1.849 2.231 H39 F7N 36 F7N H40 H4 H 0 1 N N N 12.760 -12.961 -14.266 -4.936 0.203 2.898 H40 F7N 37 F7N H41 H5 H 0 1 N N N 11.038 -14.399 -15.175 -5.001 -0.741 0.622 H41 F7N 38 F7N H42 H6 H 0 1 N N N 12.395 -18.178 -11.654 -3.623 2.582 -2.086 H42 F7N 39 F7N H43 H7 H 0 1 N N N 10.822 -18.018 -12.508 -5.278 3.237 -2.044 H43 F7N 40 F7N H44 H8 H 0 1 N N N 12.249 -18.686 -13.371 -3.943 4.143 -1.292 H44 F7N 41 F7N H45 H9 H 0 1 N N N 7.471 -12.910 -9.845 1.443 -3.613 2.033 H45 F7N 42 F7N H46 H10 H 0 1 N N N 7.610 -11.121 -9.760 1.722 -2.066 2.875 H46 F7N 43 F7N H55 H11 H 0 1 N N N 6.272 -14.651 -14.217 -2.166 -2.374 -2.320 H55 F7N 44 F7N H56 H12 H 0 1 N N N 7.112 -16.023 -13.417 -1.811 -3.579 -1.045 H56 F7N 45 F7N H58 H13 H 0 1 N N N 8.676 -14.771 -10.890 -0.743 -0.291 0.706 H58 F7N 46 F7N H57 H14 H 0 1 N N N 8.866 -13.147 -11.633 -0.695 0.419 -0.932 H57 F7N 47 F7N H62 H15 H 0 1 N N N 5.764 -16.884 -10.255 -0.371 -3.348 -3.139 H62 F7N 48 F7N H63 H16 H 0 1 N N N 6.370 -16.953 -11.945 1.230 -2.734 -3.617 H63 F7N 49 F7N H61 H17 H 0 1 N N N 7.485 -16.507 -10.609 1.016 -3.528 -2.039 H61 F7N 50 F7N H34 H18 H 0 1 N N N 10.737 -16.716 -14.452 -4.747 0.722 -1.345 H34 F7N 51 F7N H47 H19 H 0 1 N N N 5.140 -12.817 -9.165 3.897 -2.962 2.371 H47 F7N 52 F7N H48 H20 H 0 1 N N N 6.117 -11.867 -7.995 3.422 -3.351 0.703 H48 F7N 53 F7N H49 H21 H 0 1 N N N 6.806 -9.807 -11.713 0.962 0.125 1.451 H49 F7N 54 F7N H50 H22 H 0 1 N N N 5.425 -10.518 -12.615 1.005 -0.156 -0.306 H50 F7N 55 F7N H51 H23 H 0 1 N N N 2.679 -8.856 -7.765 6.666 0.223 0.697 H51 F7N 56 F7N H52 H24 H 0 1 N N N 4.250 -8.373 -11.680 2.749 1.720 -0.083 H52 F7N 57 F7N H53 H25 H 0 1 N N N 8.731 -15.076 -15.074 -4.006 -2.030 -0.806 H53 F7N 58 F7N H54 H26 H 0 1 N N N 8.456 -13.413 -14.453 -2.976 -2.301 0.638 H54 F7N 59 F7N H36 H27 H 0 1 N N N 12.240 -16.262 -16.363 -6.966 1.862 -1.227 H36 F7N 60 F7N H35 H28 H 0 1 N N N 12.784 -17.696 -15.429 -7.033 0.206 -0.577 H35 F7N 61 F7N H59 H29 H 0 1 N N N 9.323 -15.891 -12.829 -2.987 0.102 -1.271 H59 F7N 62 F7N H60 H30 H 0 1 N N N 6.234 -14.453 -10.203 1.143 -1.026 -1.865 H60 F7N 63 F7N H65 H31 H 0 1 N N N 4.012 -15.385 -10.769 -1.476 -1.173 -3.427 H65 F7N 64 F7N H66 H32 H 0 1 N N N 4.306 -13.787 -11.534 -0.785 0.295 -2.695 H66 F7N 65 F7N H64 H33 H 0 1 N N N 4.429 -15.287 -12.514 0.061 -0.513 -4.037 H64 F7N 66 F7N H67 H34 H 0 1 N N N 11.182 -14.557 -12.241 -2.840 1.230 0.863 H67 F7N 67 F7N H68 H35 H 0 1 N N N 10.643 -13.280 -13.106 -2.875 -0.214 1.655 H1 F7N 68 # 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 F7N C2 O3 SING N N 1 F7N C2 C1 SING N N 2 F7N C4 O3 SING N N 3 F7N C4 C5 SING N N 4 F7N C1 C6 SING N N 5 F7N C1 O7 SING N N 6 F7N C6 C5 SING N N 7 F7N C6 N33 SING N N 8 F7N C19 C20 SING N N 9 F7N C19 C23 SING N N 10 F7N C20 C21 SING N N 11 F7N O28 C24 DOUB N N 12 F7N N33 C23 SING N N 13 F7N O7 C8 SING N N 14 F7N C23 C22 SING N N 15 F7N C24 C21 SING N N 16 F7N C24 N9 SING N N 17 F7N C21 C22 SING N N 18 F7N C21 C25 SING N N 19 F7N C12 N9 SING N N 20 F7N C12 C13 SING N N 21 F7N C27 C25 SING N N 22 F7N N9 C10 SING N N 23 F7N C25 C26 SING N N 24 F7N C18 C13 DOUB Y N 25 F7N C18 C17 SING Y N 26 F7N F30 C29 SING N N 27 F7N C13 C14 SING Y N 28 F7N F31 C29 SING N N 29 F7N C10 C11 SING N N 30 F7N C29 C17 SING N N 31 F7N C29 F32 SING N N 32 F7N C17 C16 DOUB Y N 33 F7N C14 C11 SING N N 34 F7N C14 N15 DOUB Y N 35 F7N C16 N15 SING Y N 36 F7N C4 H37 SING N N 37 F7N C4 H38 SING N N 38 F7N C5 H39 SING N N 39 F7N C5 H40 SING N N 40 F7N C6 H41 SING N N 41 F7N C8 H42 SING N N 42 F7N C8 H43 SING N N 43 F7N C8 H44 SING N N 44 F7N C10 H45 SING N N 45 F7N C10 H46 SING N N 46 F7N C20 H55 SING N N 47 F7N C20 H56 SING N N 48 F7N C22 H58 SING N N 49 F7N C22 H57 SING N N 50 F7N C26 H62 SING N N 51 F7N C26 H63 SING N N 52 F7N C26 H61 SING N N 53 F7N C1 H34 SING N N 54 F7N C11 H47 SING N N 55 F7N C11 H48 SING N N 56 F7N C12 H49 SING N N 57 F7N C12 H50 SING N N 58 F7N C16 H51 SING N N 59 F7N C18 H52 SING N N 60 F7N C19 H53 SING N N 61 F7N C19 H54 SING N N 62 F7N C2 H36 SING N N 63 F7N C2 H35 SING N N 64 F7N C23 H59 SING N N 65 F7N C25 H60 SING N N 66 F7N C27 H65 SING N N 67 F7N C27 H66 SING N N 68 F7N C27 H64 SING N N 69 F7N N33 H67 SING N N 70 F7N N33 H68 SING N N 71 # 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 F7N InChI InChI 1.03 "InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/p+1/t18-,20+,21-,23+/m1/s1" F7N InChIKey InChI 1.03 MTMDXAIUENDNDL-RJSMDTJLSA-O F7N SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F" F7N SMILES CACTVS 3.385 "CO[CH]1COCC[CH]1[NH2+][CH]2CC[C](C2)(C(C)C)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F" F7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@]1(CC[C@H](C1)[NH2+][C@H]2CCOC[C@H]2OC)C(=O)N3CCc4c(cc(cn4)C(F)(F)F)C3" F7N SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1(CCC(C1)[NH2+]C2CCOCC2OC)C(=O)N3CCc4c(cc(cn4)C(F)(F)F)C3" # 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 F7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F7N "Create component" 2018-06-07 EBI F7N "Other modification" 2018-06-07 EBI F7N "Initial release" 2019-01-02 RCSB #