data_7O9 # _chem_comp.id 7O9 _chem_comp.name "(2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F3 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-02 _chem_comp.pdbx_modified_date 2017-04-14 _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 426.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7O9 _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 5MJU _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 7O9 C C1 C 0 1 N N N 54.070 156.123 -3.132 -6.335 0.021 1.111 C 7O9 1 7O9 F2 F1 F 0 1 N N N 58.420 161.437 3.806 7.967 -0.077 -0.571 F2 7O9 2 7O9 C13 C2 C 0 1 N N N 57.459 161.983 3.065 7.222 0.766 0.261 C13 7O9 3 7O9 F F2 F 0 1 N N N 57.666 163.297 3.105 7.649 0.610 1.585 F 7O9 4 7O9 F1 F3 F 0 1 N N N 56.324 161.785 3.722 7.407 2.094 -0.135 F1 7O9 5 7O9 C12 C3 C 0 1 Y N N 57.417 161.433 1.677 5.761 0.409 0.160 C12 7O9 6 7O9 C11 C4 C 0 1 Y N N 57.746 162.228 0.583 4.800 1.387 0.342 C11 7O9 7 7O9 C10 C5 C 0 1 Y N N 57.627 161.745 -0.709 3.461 1.067 0.250 C10 7O9 8 7O9 C14 C6 C 0 1 Y N N 56.991 160.130 1.444 5.388 -0.893 -0.121 C14 7O9 9 7O9 C15 C7 C 0 1 Y N N 56.862 159.645 0.154 4.053 -1.227 -0.216 C15 7O9 10 7O9 C9 C8 C 0 1 Y N N 57.164 160.451 -0.941 3.077 -0.246 -0.027 C9 7O9 11 7O9 C8 C9 C 0 1 N N N 56.949 159.940 -2.326 1.645 -0.596 -0.127 C8 7O9 12 7O9 O5 O1 O 0 1 N N N 55.837 159.986 -2.847 0.797 0.261 0.033 O5 7O9 13 7O9 N N1 N 0 1 N N N 58.047 159.423 -2.928 1.278 -1.865 -0.395 N 7O9 14 7O9 C7 C10 C 0 1 Y N N 58.128 158.655 -4.115 -0.076 -2.217 -0.393 C7 7O9 15 7O9 C6 C11 C 0 1 Y N N 57.000 158.293 -4.848 -1.030 -1.312 -0.838 C6 7O9 16 7O9 C16 C12 C 0 1 Y N N 59.382 158.215 -4.525 -0.468 -3.474 0.049 C16 7O9 17 7O9 C17 C13 C 0 1 Y N N 59.495 157.411 -5.646 -1.805 -3.818 0.049 C17 7O9 18 7O9 C18 C14 C 0 1 Y N N 58.365 157.042 -6.359 -2.754 -2.913 -0.391 C18 7O9 19 7O9 C5 C15 C 0 1 Y N N 57.105 157.478 -5.969 -2.366 -1.662 -0.836 C5 7O9 20 7O9 C4 C16 C 0 1 N N N 55.877 157.073 -6.736 -3.404 -0.679 -1.313 C4 7O9 21 7O9 O4 O2 O 0 1 N N N 54.801 156.676 -5.874 -3.850 0.115 -0.212 O4 7O9 22 7O9 C2 C17 C 0 1 N N S 54.900 155.351 -5.376 -4.840 1.085 -0.558 C2 7O9 23 7O9 C3 C18 C 0 1 N N N 54.771 154.286 -6.465 -4.166 2.375 -0.948 C3 7O9 24 7O9 O3 O3 O 0 1 N N N 53.656 154.345 -7.147 -2.960 2.454 -0.932 O3 7O9 25 7O9 O2 O4 O 0 1 N N N 55.650 153.473 -6.664 -4.904 3.434 -1.314 O2 7O9 26 7O9 C1 C19 C 0 1 N N S 53.760 155.235 -4.349 -5.755 1.331 0.644 C1 7O9 27 7O9 N1 N2 N 0 1 N N N 52.444 155.522 -4.907 -4.979 1.939 1.733 N1 7O9 28 7O9 O1 O5 O 0 1 N N N 54.487 155.645 -2.101 -7.382 -0.517 0.467 O1 7O9 29 7O9 O O6 O 0 1 N N N 53.846 157.401 -3.314 -5.854 -0.548 2.062 O 7O9 30 7O9 H1 H1 H 0 1 N N N 58.099 163.236 0.744 5.098 2.402 0.556 H1 7O9 31 7O9 H2 H2 H 0 1 N N N 57.895 162.376 -1.544 2.711 1.831 0.392 H2 7O9 32 7O9 H3 H3 H 0 1 N N N 56.758 159.488 2.281 6.144 -1.651 -0.267 H3 7O9 33 7O9 H4 H4 H 0 1 N N N 56.524 158.632 -0.005 3.763 -2.244 -0.435 H4 7O9 34 7O9 H5 H5 H 0 1 N N N 58.918 159.609 -2.473 1.953 -2.534 -0.589 H5 7O9 35 7O9 H6 H6 H 0 1 N N N 56.029 158.651 -4.540 -0.729 -0.335 -1.186 H6 7O9 36 7O9 H7 H7 H 0 1 N N N 60.264 158.500 -3.971 0.273 -4.182 0.391 H7 7O9 37 7O9 H8 H8 H 0 1 N N N 60.468 157.070 -5.967 -2.110 -4.796 0.392 H8 7O9 38 7O9 H9 H9 H 0 1 N N N 58.465 156.408 -7.228 -3.799 -3.185 -0.390 H9 7O9 39 7O9 H10 H10 H 0 1 N N N 55.545 157.925 -7.347 -2.968 -0.032 -2.074 H10 7O9 40 7O9 H11 H11 H 0 1 N N N 56.133 156.229 -7.393 -4.249 -1.220 -1.737 H11 7O9 41 7O9 H12 H12 H 0 1 N N N 55.858 155.210 -4.855 -5.433 0.717 -1.396 H12 7O9 42 7O9 H13 H13 H 0 1 N N N 55.398 152.902 -7.380 -4.426 4.239 -1.556 H13 7O9 43 7O9 H14 H14 H 0 1 N N N 53.756 154.194 -3.993 -6.563 2.003 0.354 H14 7O9 44 7O9 H15 H15 H 0 1 N N N 51.751 155.430 -4.192 -5.574 2.171 2.514 H15 7O9 45 7O9 H16 H16 H 0 1 N N N 52.430 156.455 -5.266 -4.224 1.335 2.020 H16 7O9 46 7O9 H18 H18 H 0 1 N N N 54.621 156.336 -1.463 -7.719 -1.359 0.803 H18 7O9 47 # 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 7O9 O3 C3 DOUB N N 1 7O9 C4 C5 SING N N 2 7O9 C4 O4 SING N N 3 7O9 O2 C3 SING N N 4 7O9 C3 C2 SING N N 5 7O9 C18 C5 DOUB Y N 6 7O9 C18 C17 SING Y N 7 7O9 C5 C6 SING Y N 8 7O9 O4 C2 SING N N 9 7O9 C17 C16 DOUB Y N 10 7O9 C2 C1 SING N N 11 7O9 N1 C1 SING N N 12 7O9 C6 C7 DOUB Y N 13 7O9 C16 C7 SING Y N 14 7O9 C1 C SING N N 15 7O9 C7 N SING N N 16 7O9 O C DOUB N N 17 7O9 C O1 SING N N 18 7O9 N C8 SING N N 19 7O9 O5 C8 DOUB N N 20 7O9 C8 C9 SING N N 21 7O9 C9 C10 DOUB Y N 22 7O9 C9 C15 SING Y N 23 7O9 C10 C11 SING Y N 24 7O9 C15 C14 DOUB Y N 25 7O9 C11 C12 DOUB Y N 26 7O9 C14 C12 SING Y N 27 7O9 C12 C13 SING N N 28 7O9 C13 F SING N N 29 7O9 C13 F1 SING N N 30 7O9 C13 F2 SING N N 31 7O9 C11 H1 SING N N 32 7O9 C10 H2 SING N N 33 7O9 C14 H3 SING N N 34 7O9 C15 H4 SING N N 35 7O9 N H5 SING N N 36 7O9 C6 H6 SING N N 37 7O9 C16 H7 SING N N 38 7O9 C17 H8 SING N N 39 7O9 C18 H9 SING N N 40 7O9 C4 H10 SING N N 41 7O9 C4 H11 SING N N 42 7O9 C2 H12 SING N N 43 7O9 O2 H13 SING N N 44 7O9 C1 H14 SING N N 45 7O9 N1 H15 SING N N 46 7O9 N1 H16 SING N N 47 7O9 O1 H18 SING N N 48 # 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 7O9 InChI InChI 1.03 "InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1" 7O9 InChIKey InChI 1.03 LPWONNPEPDHEAI-GJZGRUSLSA-N 7O9 SMILES_CANONICAL CACTVS 3.385 "N[C@@H]([C@H](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O" 7O9 SMILES CACTVS 3.385 "N[CH]([CH](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O" 7O9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O" 7O9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)COC(C(C(=O)O)N)C(=O)O" # 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 7O9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7O9 "Create component" 2016-12-02 RCSB 7O9 "Initial release" 2017-04-19 RCSB #