data_QKD # _chem_comp.id QKD _chem_comp.name "ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-06 _chem_comp.pdbx_modified_date 2019-12-27 _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 271.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QKD _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 6UWX _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 QKD C10 C1 C 0 1 N N N 33.562 15.321 -1.146 1.920 1.900 0.285 C10 QKD 1 QKD C13 C2 C 0 1 N N N 32.637 17.202 0.129 2.522 -0.236 -0.711 C13 QKD 2 QKD C17 C3 C 0 1 N N N 30.390 19.383 2.002 5.301 -1.543 1.332 C17 QKD 3 QKD C01 C4 C 0 1 Y N N 29.028 16.034 -3.183 -2.634 0.081 -0.157 C01 QKD 4 QKD C02 C5 C 0 1 Y N N 29.036 16.487 -4.510 -3.875 0.505 -0.400 C02 QKD 5 QKD C03 C6 C 0 1 Y N N 27.781 17.028 -4.931 -4.871 -0.412 -0.114 C03 QKD 6 QKD C04 C7 C 0 1 Y N N 26.782 16.997 -3.949 -4.439 -1.581 0.362 C04 QKD 7 QKD C06 C8 C 0 1 N N S 30.213 15.408 -2.424 -1.381 0.889 -0.378 C06 QKD 8 QKD C07 C9 C 0 1 N N N 30.073 15.784 -0.935 -0.530 0.187 -1.332 C07 QKD 9 QKD C08 C10 C 0 1 N N N 31.192 15.241 -0.045 0.715 0.993 -1.744 C08 QKD 10 QKD C11 C11 C 0 1 N N N 33.119 14.933 -2.554 0.618 2.469 0.875 C11 QKD 11 QKD C16 C12 C 0 1 N N N 31.755 18.936 1.483 4.283 -1.572 0.190 C16 QKD 12 QKD N09 N1 N 0 1 N N N 32.487 15.843 -0.331 1.735 0.858 -0.727 N09 QKD 13 QKD O14 O1 O 0 1 N N N 33.636 17.831 -0.058 2.373 -1.104 -1.548 O14 QKD 14 QKD O15 O2 O 0 1 N N N 31.543 17.727 0.818 3.473 -0.368 0.233 O15 QKD 15 QKD S05 S1 S 0 1 Y N N 27.473 16.305 -2.568 -2.684 -1.561 0.470 S05 QKD 16 QKD S12 S2 S 0 1 N N N 31.772 15.961 -3.203 -0.562 1.157 1.228 S12 QKD 17 QKD H1 H1 H 0 1 N N N 33.974 14.429 -0.651 2.481 2.720 -0.164 H1 QKD 18 QKD H2 H2 H 0 1 N N N 34.345 16.090 -1.226 2.512 1.486 1.100 H2 QKD 19 QKD H3 H3 H 0 1 N N N 30.496 20.337 2.539 5.909 -2.447 1.299 H3 QKD 20 QKD H4 H4 H 0 1 N N N 29.700 19.513 1.155 5.943 -0.669 1.224 H4 QKD 21 QKD H5 H5 H 0 1 N N N 29.990 18.620 2.686 4.775 -1.493 2.286 H5 QKD 22 QKD H6 H6 H 0 1 N N N 29.904 16.433 -5.151 -4.087 1.489 -0.791 H6 QKD 23 QKD H7 H7 H 0 1 N N N 27.617 17.426 -5.921 -5.919 -0.198 -0.265 H7 QKD 24 QKD H8 H8 H 0 1 N N N 25.766 17.348 -4.053 -5.071 -2.412 0.640 H8 QKD 25 QKD H9 H9 H 0 1 N N N 30.183 14.314 -2.532 -1.656 1.857 -0.797 H9 QKD 26 QKD H10 H10 H 0 1 N N N 30.070 16.881 -0.855 -0.207 -0.753 -0.886 H10 QKD 27 QKD H11 H11 H 0 1 N N N 29.116 15.387 -0.567 -1.115 -0.035 -2.225 H11 QKD 28 QKD H12 H12 H 0 1 N N N 30.935 15.444 1.005 1.096 0.614 -2.693 H12 QKD 29 QKD H13 H13 H 0 1 N N N 31.268 14.155 -0.200 0.448 2.044 -1.854 H13 QKD 30 QKD H14 H14 H 0 1 N N N 32.780 13.887 -2.536 0.847 3.001 1.798 H14 QKD 31 QKD H15 H15 H 0 1 N N N 33.983 15.026 -3.228 0.176 3.164 0.161 H15 QKD 32 QKD H16 H16 H 0 1 N N N 32.453 18.793 2.321 4.808 -1.622 -0.764 H16 QKD 33 QKD H17 H17 H 0 1 N N N 32.163 19.686 0.790 3.641 -2.446 0.298 H17 QKD 34 # # 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 QKD C03 C02 SING Y N 1 QKD C03 C04 DOUB Y N 2 QKD C02 C01 DOUB Y N 3 QKD C04 S05 SING Y N 4 QKD S12 C11 SING N N 5 QKD S12 C06 SING N N 6 QKD C01 S05 SING Y N 7 QKD C01 C06 SING N N 8 QKD C11 C10 SING N N 9 QKD C06 C07 SING N N 10 QKD C10 N09 SING N N 11 QKD C07 C08 SING N N 12 QKD N09 C08 SING N N 13 QKD N09 C13 SING N N 14 QKD O14 C13 DOUB N N 15 QKD C13 O15 SING N N 16 QKD O15 C16 SING N N 17 QKD C16 C17 SING N N 18 QKD C10 H1 SING N N 19 QKD C10 H2 SING N N 20 QKD C17 H3 SING N N 21 QKD C17 H4 SING N N 22 QKD C17 H5 SING N N 23 QKD C02 H6 SING N N 24 QKD C03 H7 SING N N 25 QKD C04 H8 SING N N 26 QKD C06 H9 SING N N 27 QKD C07 H10 SING N N 28 QKD C07 H11 SING N N 29 QKD C08 H12 SING N N 30 QKD C08 H13 SING N N 31 QKD C11 H14 SING N N 32 QKD C11 H15 SING N N 33 QKD C16 H16 SING N N 34 QKD C16 H17 SING N N 35 # # 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 QKD SMILES ACDLabs 12.01 "C2N(C(OCC)=O)CCC(c1sccc1)SC2" QKD InChI InChI 1.03 "InChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1" QKD InChIKey InChI 1.03 NSCONUJRWPNDSH-NSHDSACASA-N QKD SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)N1CCS[C@@H](CC1)c2sccc2" QKD SMILES CACTVS 3.385 "CCOC(=O)N1CCS[CH](CC1)c2sccc2" QKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1CC[C@H](SCC1)c2cccs2" QKD SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1CCC(SCC1)c2cccs2" # # 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 QKD "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate" QKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (7~{S})-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QKD "Create component" 2019-11-06 RCSB QKD "Initial release" 2020-01-01 RCSB ##