data_D6C # _chem_comp.id D6C _chem_comp.name "[(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-08 _chem_comp.pdbx_modified_date 2019-10-18 _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 414.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6C _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 6KE5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D6C C13 C1 C 0 1 Y N N 32.915 180.894 24.208 3.063 3.145 -1.534 C13 D6C 1 D6C C15 C2 C 0 1 Y N N 32.295 183.109 24.887 3.284 0.925 -0.648 C15 D6C 2 D6C C21 C3 C 0 1 N N N 32.661 188.039 22.022 4.687 -3.890 0.497 C21 D6C 3 D6C C22 C4 C 0 1 N N N 33.633 189.452 23.734 2.539 -4.591 -0.373 C22 D6C 4 D6C C28 C5 C 0 1 N N N 34.693 185.086 29.073 2.666 2.286 2.769 C28 D6C 5 D6C C01 C6 C 0 1 N N N 43.004 182.978 24.952 -6.378 -2.326 -0.479 C01 D6C 6 D6C O02 O1 O 0 1 N N N 42.322 183.734 23.959 -6.274 -1.054 0.164 O02 D6C 7 D6C C03 C7 C 0 1 Y N N 40.954 183.658 24.144 -5.060 -0.443 0.128 C03 D6C 8 D6C C04 C8 C 0 1 Y N N 40.330 182.492 24.460 -4.888 0.794 0.732 C04 D6C 9 D6C C05 C9 C 0 1 Y N N 38.995 182.496 24.680 -3.654 1.414 0.694 C05 D6C 10 D6C C06 C10 C 0 1 Y N N 38.262 183.658 24.622 -2.591 0.802 0.056 C06 D6C 11 D6C C07 C11 C 0 1 Y N N 38.894 184.863 24.355 -2.760 -0.431 -0.547 C07 D6C 12 D6C C08 C12 C 0 1 Y N N 40.241 184.838 24.071 -3.991 -1.057 -0.507 C08 D6C 13 D6C C09 C13 C 0 1 N N S 36.763 183.610 24.903 -1.246 1.480 0.016 C09 D6C 14 D6C S10 S1 S 0 1 N N N 35.989 183.320 23.318 -0.573 1.424 -1.679 S10 D6C 15 D6C C11 C14 C 0 1 Y N N 34.373 182.704 23.866 1.146 1.716 -1.415 C11 D6C 16 D6C C12 C15 C 0 1 Y N N 34.114 181.351 23.746 1.713 2.935 -1.749 C12 D6C 17 D6C C14 C16 C 0 1 Y N N 32.005 181.774 24.796 3.846 2.143 -0.990 C14 D6C 18 D6C C16 C17 C 0 1 Y N N 33.521 183.618 24.436 1.931 0.712 -0.851 C16 D6C 19 D6C N17 N1 N 0 1 N N N 33.884 185.069 24.544 1.339 -0.509 -0.490 N17 D6C 20 D6C C18 C18 C 0 1 N N N 32.774 185.850 23.984 1.931 -1.772 -0.936 C18 D6C 21 D6C C19 C19 C 0 1 N N N 32.629 187.353 24.311 2.949 -2.252 0.101 C19 D6C 22 D6C N20 N2 N 0 1 N N N 33.355 188.098 23.309 3.543 -3.519 -0.346 N20 D6C 23 D6C C23 C20 C 0 1 N N N 35.119 185.696 25.083 0.232 -0.516 0.263 C23 D6C 24 D6C O24 O2 O 0 1 N N N 35.304 186.882 25.141 -0.383 -1.551 0.409 O24 D6C 25 D6C C25 C21 C 0 1 N N R 36.280 184.870 25.669 -0.258 0.735 0.929 C25 D6C 26 D6C O26 O3 O 0 1 N N N 35.960 184.445 26.978 0.873 1.599 1.218 O26 D6C 27 D6C C27 C22 C 0 1 N N N 35.585 185.445 27.884 1.485 1.426 2.400 C27 D6C 28 D6C O29 O4 O 0 1 N N N 35.939 186.561 27.731 1.089 0.581 3.168 O29 D6C 29 D6C H1 H1 H 0 1 N N N 32.668 179.846 24.118 3.509 4.093 -1.797 H1 D6C 30 D6C H2 H2 H 0 1 N N N 31.566 183.782 25.314 3.898 0.145 -0.224 H2 D6C 31 D6C H3 H3 H 0 1 N N N 32.477 186.989 21.752 5.109 -4.832 0.145 H3 D6C 32 D6C H4 H4 H 0 1 N N N 31.701 188.571 22.098 5.446 -3.110 0.444 H4 D6C 33 D6C H5 H5 H 0 1 N N N 33.283 188.513 21.248 4.356 -4.005 1.530 H5 D6C 34 D6C H6 H6 H 0 1 N N N 34.153 189.433 24.703 2.181 -4.779 0.640 H6 D6C 35 D6C H7 H7 H 0 1 N N N 34.269 189.948 22.986 1.703 -4.290 -1.004 H7 D6C 36 D6C H8 H8 H 0 1 N N N 32.688 190.005 23.836 2.989 -5.500 -0.774 H8 D6C 37 D6C H9 H9 H 0 1 N N N 34.490 185.990 29.666 2.317 3.180 3.286 H9 D6C 38 D6C H10 H10 H 0 1 N N N 33.744 184.668 28.706 3.334 1.725 3.423 H10 D6C 39 D6C H11 H11 H 0 1 N N N 35.203 184.342 29.702 3.202 2.576 1.865 H11 D6C 40 D6C H12 H12 H 0 1 N N N 44.089 183.051 24.788 -7.396 -2.703 -0.377 H12 D6C 41 D6C H13 H13 H 0 1 N N N 42.756 183.374 25.948 -6.134 -2.220 -1.536 H13 D6C 42 D6C H14 H14 H 0 1 N N N 42.694 181.925 24.888 -5.684 -3.026 -0.014 H14 D6C 43 D6C H15 H15 H 0 1 N N N 40.893 181.574 24.535 -5.718 1.272 1.231 H15 D6C 44 D6C H16 H16 H 0 1 N N N 38.494 181.566 24.906 -3.519 2.377 1.164 H16 D6C 45 D6C H17 H17 H 0 1 N N N 38.346 185.794 24.369 -1.929 -0.907 -1.046 H17 D6C 46 D6C H18 H18 H 0 1 N N N 40.745 185.750 23.788 -4.122 -2.022 -0.974 H18 D6C 47 D6C H19 H19 H 0 1 N N N 36.544 182.723 25.515 -1.343 2.515 0.343 H19 D6C 48 D6C H20 H20 H 0 1 N N N 34.835 180.680 23.302 1.103 3.719 -2.174 H20 D6C 49 D6C H21 H21 H 0 1 N N N 31.068 181.400 25.181 4.901 2.311 -0.832 H21 D6C 50 D6C H22 H22 H 0 1 N N N 31.846 185.364 24.319 1.148 -2.521 -1.050 H22 D6C 51 D6C H23 H23 H 0 1 N N N 32.854 185.772 22.890 2.431 -1.621 -1.893 H23 D6C 52 D6C H24 H24 H 0 1 N N N 33.047 187.561 25.307 3.733 -1.503 0.215 H24 D6C 53 D6C H25 H25 H 0 1 N N N 31.567 187.639 24.292 2.449 -2.403 1.058 H25 D6C 54 D6C H27 H27 H 0 1 N N N 37.145 185.546 25.732 -0.758 0.474 1.862 H27 D6C 55 # # 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 D6C C21 N20 SING N N 1 D6C N20 C22 SING N N 2 D6C N20 C19 SING N N 3 D6C S10 C11 SING N N 4 D6C S10 C09 SING N N 5 D6C C12 C11 DOUB Y N 6 D6C C12 C13 SING Y N 7 D6C C11 C16 SING Y N 8 D6C O02 C03 SING N N 9 D6C O02 C01 SING N N 10 D6C C18 C19 SING N N 11 D6C C18 N17 SING N N 12 D6C C08 C03 DOUB Y N 13 D6C C08 C07 SING Y N 14 D6C C03 C04 SING Y N 15 D6C C13 C14 DOUB Y N 16 D6C C07 C06 DOUB Y N 17 D6C C16 N17 SING N N 18 D6C C16 C15 DOUB Y N 19 D6C C04 C05 DOUB Y N 20 D6C N17 C23 SING N N 21 D6C C06 C05 SING Y N 22 D6C C06 C09 SING N N 23 D6C C14 C15 SING Y N 24 D6C C09 C25 SING N N 25 D6C C23 O24 DOUB N N 26 D6C C23 C25 SING N N 27 D6C C25 O26 SING N N 28 D6C O26 C27 SING N N 29 D6C O29 C27 DOUB N N 30 D6C C27 C28 SING N N 31 D6C C13 H1 SING N N 32 D6C C15 H2 SING N N 33 D6C C21 H3 SING N N 34 D6C C21 H4 SING N N 35 D6C C21 H5 SING N N 36 D6C C22 H6 SING N N 37 D6C C22 H7 SING N N 38 D6C C22 H8 SING N N 39 D6C C28 H9 SING N N 40 D6C C28 H10 SING N N 41 D6C C28 H11 SING N N 42 D6C C01 H12 SING N N 43 D6C C01 H13 SING N N 44 D6C C01 H14 SING N N 45 D6C C04 H15 SING N N 46 D6C C05 H16 SING N N 47 D6C C07 H17 SING N N 48 D6C C08 H18 SING N N 49 D6C C09 H19 SING N N 50 D6C C12 H20 SING N N 51 D6C C14 H21 SING N N 52 D6C C18 H22 SING N N 53 D6C C18 H23 SING N N 54 D6C C19 H24 SING N N 55 D6C C19 H25 SING N N 56 D6C C25 H27 SING N N 57 # # 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 D6C InChI InChI 1.03 "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21-/m0/s1" D6C InChIKey InChI 1.03 HSUGRBWQSSZJOP-SFTDATJTSA-N D6C SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O" D6C SMILES CACTVS 3.385 "COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O" D6C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)O[C@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC" D6C SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC" # _pdbx_chem_comp_identifier.comp_id D6C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D6C "Create component" 2019-07-08 PDBJ D6C "Initial release" 2019-10-23 RCSB ##