data_S64 # _chem_comp.id S64 _chem_comp.name "(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-04 _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 247.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S64 _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 5RAP _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 S64 C10 C1 C 0 1 N N N -27.877 98.849 139.722 -3.348 -1.390 0.491 C10 S64 1 S64 C13 C2 C 0 1 N N N -26.166 102.295 139.200 -2.453 2.467 -0.175 C13 S64 2 S64 C15 C3 C 0 1 N N R -26.712 100.286 137.707 -1.522 0.222 0.279 C15 S64 3 S64 C17 C4 C 0 1 Y N N -27.316 101.431 133.365 2.792 0.772 0.574 C17 S64 4 S64 C01 C5 C 0 1 N N N -25.528 100.221 130.352 5.424 1.344 0.389 C01 S64 5 S64 C03 C6 C 0 1 Y N N -26.503 100.597 132.543 3.604 -0.080 -0.164 C03 S64 6 S64 C04 C7 C 0 1 Y N N -25.951 99.413 133.084 3.061 -1.197 -0.788 C04 S64 7 S64 C05 C8 C 0 1 Y N N -26.189 99.064 134.382 1.714 -1.464 -0.676 C05 S64 8 S64 C06 C9 C 0 1 Y N N -26.999 99.924 135.193 0.894 -0.609 0.065 C06 S64 9 S64 C07 C10 C 0 1 N N N -27.280 99.550 136.664 -0.548 -0.891 0.188 C07 S64 10 S64 C09 C11 C 0 1 N N N -28.199 97.605 138.555 -2.357 -2.547 0.301 C09 S64 11 S64 C11 C12 C 0 1 N N R -27.758 100.159 139.278 -2.854 -0.238 -0.376 C11 S64 12 S64 C14 C13 C 0 1 N N N -26.459 101.729 137.539 -1.182 1.578 -0.301 C14 S64 13 S64 C16 C14 C 0 1 Y N N -27.542 101.100 134.660 1.444 0.513 0.690 C16 S64 14 S64 N08 N1 N 0 1 N N N -27.745 97.914 137.030 -0.974 -2.112 0.218 N08 S64 15 S64 O02 O1 O 0 1 N N N -26.315 101.021 131.229 4.932 0.180 -0.277 O02 S64 16 S64 S12 S1 S 0 1 N N N -27.203 101.191 140.207 -3.854 1.279 -0.215 S12 S64 17 S64 H1 H1 H 0 1 N N N -28.698 98.828 140.454 -4.344 -1.696 0.172 H1 S64 18 S64 H2 H2 H 0 1 N N N -26.932 98.589 140.222 -3.370 -1.085 1.538 H2 S64 19 S64 H3 H3 H 0 1 N N N -25.104 102.193 139.470 -2.443 3.012 0.768 H3 S64 20 S64 H4 H4 H 0 1 N N N -26.475 103.344 139.319 -2.518 3.160 -1.014 H4 S64 21 S64 H5 H5 H 0 1 N N N -25.760 99.813 137.991 -1.730 0.369 1.339 H5 S64 22 S64 H6 H6 H 0 1 N N N -27.753 102.329 132.955 3.218 1.637 1.060 H6 S64 23 S64 H7 H7 H 0 1 N N N -25.482 100.698 129.362 4.918 2.227 -0.002 H7 S64 24 S64 H8 H8 H 0 1 N N N -24.511 100.123 130.759 5.232 1.259 1.458 H8 S64 25 S64 H9 H9 H 0 1 N N N -25.983 99.224 130.258 6.497 1.434 0.218 H9 S64 26 S64 H10 H10 H 0 1 N N N -25.335 98.778 132.464 3.696 -1.857 -1.360 H10 S64 27 S64 H11 H11 H 0 1 N N N -25.774 98.155 134.791 1.293 -2.332 -1.161 H11 S64 28 S64 H13 H13 H 0 1 N N N -29.284 97.422 138.551 -2.458 -3.235 1.141 H13 S64 29 S64 H14 H14 H 0 1 N N N -28.749 100.511 138.956 -2.721 -0.540 -1.415 H14 S64 30 S64 H15 H15 H 0 1 N N N -25.578 101.902 136.903 -0.905 1.473 -1.349 H15 S64 31 S64 H16 H16 H 0 1 N N N -27.333 102.233 137.100 -0.361 2.024 0.259 H16 S64 32 S64 H17 H17 H 0 1 N N N -28.143 101.746 135.283 0.814 1.174 1.267 H17 S64 33 S64 H12 H12 H 0 1 N N N -27.675 96.695 138.882 -2.611 -3.078 -0.616 H12 S64 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 S64 C01 O02 SING N N 1 S64 O02 C03 SING N N 2 S64 C03 C04 DOUB Y N 3 S64 C03 C17 SING Y N 4 S64 C04 C05 SING Y N 5 S64 C17 C16 DOUB Y N 6 S64 C05 C06 DOUB Y N 7 S64 C16 C06 SING Y N 8 S64 C06 C07 SING N N 9 S64 C07 N08 DOUB N N 10 S64 C07 C15 SING N N 11 S64 N08 C09 SING N N 12 S64 C14 C15 SING N N 13 S64 C14 C13 SING N N 14 S64 C15 C11 SING N N 15 S64 C09 C10 SING N N 16 S64 C13 S12 SING N N 17 S64 C11 C10 SING N N 18 S64 C11 S12 SING N N 19 S64 C10 H1 SING N N 20 S64 C10 H2 SING N N 21 S64 C13 H3 SING N N 22 S64 C13 H4 SING N N 23 S64 C15 H5 SING N N 24 S64 C17 H6 SING N N 25 S64 C01 H7 SING N N 26 S64 C01 H8 SING N N 27 S64 C01 H9 SING N N 28 S64 C04 H10 SING N N 29 S64 C05 H11 SING N N 30 S64 C09 H13 SING N N 31 S64 C11 H14 SING N N 32 S64 C14 H15 SING N N 33 S64 C14 H16 SING N N 34 S64 C16 H17 SING N N 35 S64 C09 H12 SING N N 36 # # 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 S64 InChI InChI 1.03 "InChI=1S/C14H17NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1" S64 InChIKey InChI 1.03 UUZJLPGKBGVKQC-QWHCGFSZSA-N S64 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C2=NCC[C@H]3SCC[C@H]23" S64 SMILES CACTVS 3.385 "COc1ccc(cc1)C2=NCC[CH]3SCC[CH]23" S64 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3" S64 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C2=NCCC3C2CCS3" # _pdbx_chem_comp_identifier.comp_id S64 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S64 "Create component" 2020-03-04 RCSB S64 "Modify model coordinates code" 2020-03-06 RCSB S64 "Initial release" 2020-04-22 RCSB ##