data_FHJ # _chem_comp.id FHJ _chem_comp.name "dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-02 _chem_comp.pdbx_modified_date 2019-01-11 _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 421.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHJ _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 6CWY _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 FHJ C13 C1 C 0 1 Y N N 183.834 232.707 560.556 -2.763 3.431 -1.627 C13 FHJ 1 FHJ C15 C2 C 0 1 Y N N 181.871 233.126 559.242 -2.141 3.123 0.668 C15 FHJ 2 FHJ C20 C3 C 0 1 N N S 184.331 228.752 558.174 1.843 0.159 -0.562 C20 FHJ 3 FHJ C21 C4 C 0 1 N N S 183.713 227.708 559.138 0.868 -1.053 -0.435 C21 FHJ 4 FHJ C22 C5 C 0 1 N N N 184.712 226.583 559.466 1.505 -1.969 0.613 C22 FHJ 5 FHJ C28 C6 C 0 1 N N N 187.035 231.264 558.419 3.338 2.227 2.237 C28 FHJ 6 FHJ C01 C7 C 0 1 Y N N 181.903 227.387 562.385 -2.871 -1.641 0.133 C01 FHJ 7 FHJ C02 C8 C 0 1 Y N N 181.519 226.322 563.239 -3.290 -1.637 1.450 C02 FHJ 8 FHJ C03 C9 C 0 1 Y N N 181.344 226.526 564.609 -4.600 -1.322 1.758 C03 FHJ 9 FHJ C04 C10 C 0 1 Y N N 181.534 227.785 565.218 -5.492 -1.012 0.748 C04 FHJ 10 FHJ C05 C11 C 0 1 Y N N 181.914 228.839 564.360 -5.073 -1.016 -0.569 C05 FHJ 11 FHJ C06 C12 C 0 1 Y N N 182.092 228.648 562.990 -3.763 -1.332 -0.877 C06 FHJ 12 FHJ C07 C13 C 0 1 N N N 181.346 227.983 566.672 -6.921 -0.669 1.083 C07 FHJ 13 FHJ C08 C14 C 0 1 N N N 182.090 227.205 560.923 -1.441 -1.978 -0.202 C08 FHJ 14 FHJ C09 C15 C 0 1 N N S 182.935 228.330 560.286 -0.602 -0.699 -0.201 C09 FHJ 15 FHJ C11 C16 C 0 1 Y N N 182.430 230.837 559.859 -1.624 1.431 -0.951 C11 FHJ 16 FHJ C12 C17 C 0 1 Y N N 183.567 231.335 560.536 -2.211 2.205 -1.944 C12 FHJ 17 FHJ C14 C18 C 0 1 Y N N 182.990 233.612 559.912 -2.726 3.890 -0.323 C14 FHJ 18 FHJ C16 C19 C 0 1 Y N N 181.600 231.750 559.220 -1.593 1.893 0.358 C16 FHJ 19 FHJ C18 C20 C 0 1 N N R 183.850 226.586 557.356 2.610 -1.976 -1.393 C18 FHJ 20 FHJ C19 C21 C 0 1 N N R 184.463 227.909 556.903 3.077 -0.495 -1.240 C19 FHJ 21 FHJ C23 C22 C 0 1 N N N 184.802 225.911 558.326 2.556 -2.526 0.035 C23 FHJ 22 FHJ C25 C23 C 0 1 N N N 185.595 229.395 558.716 2.202 0.707 0.795 C25 FHJ 23 FHJ C29 C24 C 0 1 N N N 185.813 227.671 556.260 4.292 -0.401 -0.354 C29 FHJ 24 FHJ C32 C25 C 0 1 N N N 188.022 228.446 556.297 6.310 0.635 0.377 C32 FHJ 25 FHJ N10 N1 N 0 1 N N N 182.105 229.431 559.795 -1.066 0.190 -1.269 N10 FHJ 26 FHJ O24 O1 O 0 1 N N N 182.838 227.032 558.241 1.179 -1.792 -1.664 O24 FHJ 27 FHJ O26 O2 O 0 1 N N N 186.340 228.943 559.583 1.737 0.206 1.791 O26 FHJ 28 FHJ O27 O3 O 0 1 N N N 185.823 230.590 558.109 3.038 1.752 0.898 O27 FHJ 29 FHJ O30 O4 O 0 1 N N N 186.145 226.607 555.786 4.483 -1.235 0.499 O30 FHJ 30 FHJ O31 O5 O 0 1 N N N 186.630 228.718 556.199 5.162 0.609 -0.512 O31 FHJ 31 FHJ H1 H1 H 0 1 N N N 184.706 233.072 561.078 -3.219 4.033 -2.398 H1 FHJ 32 FHJ H2 H2 H 0 1 N N N 181.208 233.812 558.736 -2.114 3.485 1.685 H2 FHJ 33 FHJ H3 H3 H 0 1 N N N 183.585 229.540 557.994 1.417 0.938 -1.195 H3 FHJ 34 FHJ H4 H4 H 0 1 N N N 185.218 226.388 560.400 1.164 -2.128 1.625 H4 FHJ 35 FHJ H6 H6 H 0 1 N N N 187.083 232.210 557.859 4.023 3.073 2.177 H6 FHJ 36 FHJ H7 H7 H 0 1 N N N 187.072 231.475 559.498 2.417 2.540 2.727 H7 FHJ 37 FHJ H8 H8 H 0 1 N N N 187.889 230.629 558.140 3.801 1.425 2.811 H8 FHJ 38 FHJ H9 H9 H 0 1 N N N 181.359 225.338 562.823 -2.593 -1.879 2.239 H9 FHJ 39 FHJ H10 H10 H 0 1 N N N 181.052 225.689 565.226 -4.928 -1.319 2.787 H10 FHJ 40 FHJ H11 H11 H 0 1 N N N 182.072 229.823 564.777 -5.770 -0.774 -1.358 H11 FHJ 41 FHJ H12 H12 H 0 1 N N N 182.382 229.487 562.376 -3.436 -1.336 -1.906 H12 FHJ 42 FHJ H13 H13 H 0 1 N N N 180.301 228.261 566.873 -7.009 0.405 1.242 H13 FHJ 43 FHJ H14 H14 H 0 1 N N N 181.585 227.050 567.203 -7.569 -0.969 0.260 H14 FHJ 44 FHJ H15 H15 H 0 1 N N N 182.012 228.785 567.022 -7.218 -1.197 1.990 H15 FHJ 45 FHJ H16 H16 H 0 1 N N N 181.101 227.191 560.441 -1.047 -2.671 0.542 H16 FHJ 46 FHJ H17 H17 H 0 1 N N N 182.596 226.244 560.750 -1.398 -2.441 -1.188 H17 FHJ 47 FHJ H18 H18 H 0 1 N N N 183.645 228.706 561.037 -0.706 -0.197 0.761 H18 FHJ 48 FHJ H19 H19 H 0 1 N N N 184.233 230.651 561.041 -2.237 1.848 -2.963 H19 FHJ 49 FHJ H20 H20 H 0 1 N N N 183.201 234.671 559.933 -3.154 4.851 -0.078 H20 FHJ 50 FHJ H21 H21 H 0 1 N N N 180.727 231.392 558.695 -1.137 1.295 1.133 H21 FHJ 51 FHJ H22 H22 H 0 1 N N N 183.518 225.941 556.529 3.159 -2.583 -2.113 H22 FHJ 52 FHJ H23 H23 H 0 1 N N N 183.798 228.344 556.142 3.271 -0.045 -2.214 H23 FHJ 53 FHJ H24 H24 H 0 1 N N N 185.428 225.054 558.128 3.242 -3.230 0.482 H24 FHJ 54 FHJ H26 H26 H 0 1 N N N 188.586 229.388 556.233 6.931 1.500 0.143 H26 FHJ 55 FHJ H27 H27 H 0 1 N N N 188.233 227.957 557.260 5.968 0.702 1.410 H27 FHJ 56 FHJ H28 H28 H 0 1 N N N 188.324 227.782 555.474 6.892 -0.276 0.245 H28 FHJ 57 FHJ H29 H29 H 0 1 N N N 181.236 229.341 560.282 -0.987 -0.083 -2.196 H29 FHJ 58 # 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 FHJ O30 C29 DOUB N N 1 FHJ O31 C29 SING N N 2 FHJ O31 C32 SING N N 3 FHJ C29 C19 SING N N 4 FHJ C19 C18 SING N N 5 FHJ C19 C20 SING N N 6 FHJ C18 O24 SING N N 7 FHJ C18 C23 SING N N 8 FHJ O27 C28 SING N N 9 FHJ O27 C25 SING N N 10 FHJ C20 C25 SING N N 11 FHJ C20 C21 SING N N 12 FHJ O24 C21 SING N N 13 FHJ C23 C22 DOUB N N 14 FHJ C25 O26 DOUB N N 15 FHJ C21 C22 SING N N 16 FHJ C21 C09 SING N N 17 FHJ C16 C15 DOUB Y N 18 FHJ C16 C11 SING Y N 19 FHJ C15 C14 SING Y N 20 FHJ N10 C11 SING N N 21 FHJ N10 C09 SING N N 22 FHJ C11 C12 DOUB Y N 23 FHJ C14 C13 DOUB Y N 24 FHJ C09 C08 SING N N 25 FHJ C12 C13 SING Y N 26 FHJ C08 C01 SING N N 27 FHJ C01 C06 DOUB Y N 28 FHJ C01 C02 SING Y N 29 FHJ C06 C05 SING Y N 30 FHJ C02 C03 DOUB Y N 31 FHJ C05 C04 DOUB Y N 32 FHJ C03 C04 SING Y N 33 FHJ C04 C07 SING N N 34 FHJ C13 H1 SING N N 35 FHJ C15 H2 SING N N 36 FHJ C20 H3 SING N N 37 FHJ C22 H4 SING N N 38 FHJ C28 H6 SING N N 39 FHJ C28 H7 SING N N 40 FHJ C28 H8 SING N N 41 FHJ C02 H9 SING N N 42 FHJ C03 H10 SING N N 43 FHJ C05 H11 SING N N 44 FHJ C06 H12 SING N N 45 FHJ C07 H13 SING N N 46 FHJ C07 H14 SING N N 47 FHJ C07 H15 SING N N 48 FHJ C08 H16 SING N N 49 FHJ C08 H17 SING N N 50 FHJ C09 H18 SING N N 51 FHJ C12 H19 SING N N 52 FHJ C14 H20 SING N N 53 FHJ C16 H21 SING N N 54 FHJ C18 H22 SING N N 55 FHJ C19 H23 SING N N 56 FHJ C23 H24 SING N N 57 FHJ C32 H26 SING N N 58 FHJ C32 H27 SING N N 59 FHJ C32 H28 SING N N 60 FHJ N10 H29 SING N N 61 # 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 FHJ SMILES ACDLabs 12.01 "c1cc(ccc1)NC(C32C(C(=O)OC)C(C(O2)C=C3)C(=O)OC)Cc4ccc(cc4)C" FHJ InChI InChI 1.03 "InChI=1S/C25H27NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-22,26H,15H2,1-3H3/t19-,20+,21+,22-,25-/m1/s1" FHJ InChIKey InChI 1.03 AOCBOTNEIQNHIY-OAKYZLIPSA-N FHJ SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H]1[C@@H]2O[C@](C=C2)([C@H](Cc3ccc(C)cc3)Nc4ccccc4)[C@H]1C(=O)OC" FHJ SMILES CACTVS 3.385 "COC(=O)[CH]1[CH]2O[C](C=C2)([CH](Cc3ccc(C)cc3)Nc4ccccc4)[CH]1C(=O)OC" FHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)OC)C(=O)OC)Nc4ccccc4" FHJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CC(C23C=CC(O2)C(C3C(=O)OC)C(=O)OC)Nc4ccccc4" # 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 FHJ "SYSTEMATIC NAME" ACDLabs 12.01 "dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate" FHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "dimethyl (1~{S},2~{S},3~{R},4~{R})-1-[(1~{S})-2-(4-methylphenyl)-1-phenylazanyl-ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FHJ "Create component" 2018-04-02 RCSB FHJ "Modify formula" 2018-04-09 RCSB FHJ "Initial release" 2019-01-16 RCSB #