data_DD7 # _chem_comp.id DD7 _chem_comp.name "(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2020-04-17 _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 343.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DD7 _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 5QBS _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 DD7 C4 C1 C 0 1 Y N N -5.059 -0.727 7.128 -3.579 -0.262 -1.267 C4 DD7 1 DD7 C5 C2 C 0 1 Y N N -5.990 -1.752 7.150 -4.779 0.232 -0.789 C5 DD7 2 DD7 C6 C3 C 0 1 N N N -4.292 1.549 6.388 -1.599 -1.782 -1.084 C6 DD7 3 DD7 C7 C4 C 0 1 N N S -3.370 3.573 7.559 0.803 -1.479 -1.032 C7 DD7 4 DD7 C8 C5 C 0 1 N N S -3.249 4.130 8.999 1.255 -2.671 -0.173 C8 DD7 5 DD7 C9 C6 C 0 1 N N N -1.842 4.614 9.331 2.756 -2.913 -0.457 C9 DD7 6 DD7 C10 C7 C 0 1 N N R -3.124 6.303 8.503 2.450 -1.405 1.269 C10 DD7 7 DD7 C11 C8 C 0 1 N N R -3.029 6.039 6.971 2.137 -0.081 0.554 C11 DD7 8 DD7 C12 C9 C 0 1 N N S -3.755 4.749 6.572 1.858 -0.372 -0.924 C12 DD7 9 DD7 C13 C10 C 0 1 Y N N -2.872 8.845 6.761 0.653 2.292 0.581 C13 DD7 10 DD7 C14 C11 C 0 1 Y N N -3.625 9.981 7.025 -0.411 3.151 0.825 C14 DD7 11 DD7 C15 C12 C 0 1 Y N N -3.048 11.061 7.670 -0.431 4.405 0.246 C15 DD7 12 DD7 O2 O1 O 0 1 N N N -3.324 4.316 5.286 3.063 -0.798 -1.562 O2 DD7 13 DD7 N N1 N 0 1 N N N -4.435 2.522 7.518 -0.491 -0.982 -0.545 N DD7 14 DD7 C3 C13 C 0 1 Y N N -5.312 0.446 6.432 -2.907 -1.244 -0.564 C3 DD7 15 DD7 C2 C14 C 0 1 Y N N -6.521 0.570 5.760 -3.434 -1.732 0.617 C2 DD7 16 DD7 C1 C15 C 0 1 Y N N -7.450 -0.455 5.783 -4.634 -1.238 1.095 C1 DD7 17 DD7 C C16 C 0 1 Y N N -7.186 -1.616 6.478 -5.303 -0.252 0.395 C DD7 18 DD7 O O2 O 0 1 N N N -1.856 6.021 9.055 3.452 -2.102 0.507 O DD7 19 DD7 O1 O3 O 0 1 N N N -4.005 5.360 9.075 1.263 -2.225 1.206 O1 DD7 20 DD7 S S1 S 0 1 N N N -3.651 7.448 5.993 0.679 0.689 1.311 S DD7 21 DD7 C18 C17 C 0 1 Y N N -1.535 8.810 7.136 1.694 2.697 -0.246 C18 DD7 22 DD7 C17 C18 C 0 1 Y N N -0.969 9.895 7.785 1.668 3.952 -0.821 C17 DD7 23 DD7 C16 C19 C 0 1 Y N N -1.723 11.017 8.052 0.607 4.805 -0.576 C16 DD7 24 DD7 H1 H1 H 0 1 N N N -4.125 -0.842 7.659 -3.169 0.117 -2.192 H1 DD7 25 DD7 H2 H2 H 0 1 N N N -5.779 -2.660 7.695 -5.306 0.996 -1.341 H2 DD7 26 DD7 H3 H3 H 0 1 N N N -3.289 1.101 6.436 -1.591 -1.727 -2.173 H3 DD7 27 DD7 H4 H4 H 0 1 N N N -4.405 2.094 5.439 -1.483 -2.820 -0.772 H4 DD7 28 DD7 H5 H5 H 0 1 N N N -2.405 3.147 7.249 0.707 -1.793 -2.072 H5 DD7 29 DD7 H6 H6 H 0 1 N N N -3.593 3.386 9.732 0.638 -3.556 -0.327 H6 DD7 30 DD7 H7 H7 H 0 1 N N N -1.611 4.431 10.391 3.003 -3.966 -0.316 H7 DD7 31 DD7 H8 H8 H 0 1 N N N -1.099 4.104 8.700 3.006 -2.599 -1.470 H8 DD7 32 DD7 H9 H9 H 0 1 N N N -3.441 7.340 8.690 2.771 -1.248 2.299 H9 DD7 33 DD7 H10 H10 H 0 1 N N N -1.967 5.941 6.703 2.991 0.591 0.640 H10 DD7 34 DD7 H11 H11 H 0 1 N N N -4.843 4.907 6.601 1.488 0.532 -1.409 H11 DD7 35 DD7 H12 H12 H 0 1 N N N -4.662 10.022 6.727 -1.222 2.839 1.467 H12 DD7 36 DD7 H13 H13 H 0 1 N N N -3.638 11.942 7.875 -1.258 5.073 0.435 H13 DD7 37 DD7 H14 H14 H 0 1 N N N -3.781 3.517 5.051 3.777 -0.146 -1.530 H14 DD7 38 DD7 H15 H15 H 0 1 N N N -5.321 2.977 7.431 -0.609 -0.005 -0.766 H15 DD7 39 DD7 H17 H17 H 0 1 N N N -6.738 1.476 5.214 -2.911 -2.502 1.164 H17 DD7 40 DD7 H18 H18 H 0 1 N N N -8.385 -0.345 5.255 -5.045 -1.620 2.017 H18 DD7 41 DD7 H19 H19 H 0 1 N N N -7.912 -2.415 6.496 -6.240 0.133 0.768 H19 DD7 42 DD7 H20 H20 H 0 1 N N N -0.937 7.937 6.922 2.523 2.032 -0.438 H20 DD7 43 DD7 H21 H21 H 0 1 N N N 0.068 9.861 8.083 2.476 4.268 -1.464 H21 DD7 44 DD7 H22 H22 H 0 1 N N N -1.278 11.860 8.559 0.588 5.786 -1.028 H22 DD7 45 # # 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 DD7 O2 C12 SING N N 1 DD7 C2 C1 DOUB Y N 2 DD7 C2 C3 SING Y N 3 DD7 C1 C SING Y N 4 DD7 S C13 SING N N 5 DD7 S C11 SING N N 6 DD7 C6 C3 SING N N 7 DD7 C6 N SING N N 8 DD7 C3 C4 DOUB Y N 9 DD7 C C5 DOUB Y N 10 DD7 C12 C11 SING N N 11 DD7 C12 C7 SING N N 12 DD7 C13 C14 DOUB Y N 13 DD7 C13 C18 SING Y N 14 DD7 C11 C10 SING N N 15 DD7 C14 C15 SING Y N 16 DD7 C4 C5 SING Y N 17 DD7 C18 C17 DOUB Y N 18 DD7 N C7 SING N N 19 DD7 C7 C8 SING N N 20 DD7 C15 C16 DOUB Y N 21 DD7 C17 C16 SING Y N 22 DD7 C10 O SING N N 23 DD7 C10 O1 SING N N 24 DD7 C8 O1 SING N N 25 DD7 C8 C9 SING N N 26 DD7 O C9 SING N N 27 DD7 C4 H1 SING N N 28 DD7 C5 H2 SING N N 29 DD7 C6 H3 SING N N 30 DD7 C6 H4 SING N N 31 DD7 C7 H5 SING N N 32 DD7 C8 H6 SING N N 33 DD7 C9 H7 SING N N 34 DD7 C9 H8 SING N N 35 DD7 C10 H9 SING N N 36 DD7 C11 H10 SING N N 37 DD7 C12 H11 SING N N 38 DD7 C14 H12 SING N N 39 DD7 C15 H13 SING N N 40 DD7 O2 H14 SING N N 41 DD7 N H15 SING N N 42 DD7 C2 H17 SING N N 43 DD7 C1 H18 SING N N 44 DD7 C H19 SING N N 45 DD7 C18 H20 SING N N 46 DD7 C17 H21 SING N N 47 DD7 C16 H22 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 DD7 SMILES ACDLabs 12.01 "c1ccccc1CNC3C2OC(OC2)C(C3O)Sc4ccccc4" DD7 InChI InChI 1.03 "InChI=1S/C19H21NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18-,19-/m1/s1" DD7 InChIKey InChI 1.03 PZKNEARJFSZCKB-UJWQCDCRSA-N DD7 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](NCc2ccccc2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4" DD7 SMILES CACTVS 3.385 "O[CH]1[CH](NCc2ccccc2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4" DD7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)Sc4ccccc4" DD7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC2C3COC(O3)C(C2O)Sc4ccccc4" # # 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 DD7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)" DD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},3~{S},4~{R},5~{R})-2-[(phenylmethyl)amino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DD7 "Create component" 2017-10-23 RCSB DD7 "Initial release" 2020-04-22 RCSB ##