data_QJA # _chem_comp.id QJA _chem_comp.name "1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-04 _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 239.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QJA _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 6UVM _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 QJA C01 C1 C 0 1 N N N 31.345 18.637 1.124 4.069 -0.365 1.209 C01 QJA 1 QJA C02 C2 C 0 1 N N N 32.366 17.688 0.484 3.144 -0.864 0.129 C02 QJA 2 QJA C04 C3 C 0 1 N N N 33.169 15.583 -0.363 2.525 1.383 -0.371 C04 QJA 3 QJA C05 C4 C 0 1 N N N 32.912 14.678 -1.562 1.593 2.064 0.267 C05 QJA 4 QJA C07 C5 C 0 1 N N S 29.682 15.150 -1.667 -0.578 0.532 -0.607 C07 QJA 5 QJA C08 C6 C 0 1 Y N N 28.964 15.809 -2.876 -2.017 0.192 -0.316 C08 QJA 6 QJA C09 C7 C 0 1 Y N N 29.410 16.079 -4.220 -3.074 0.756 -0.901 C09 QJA 7 QJA C10 C8 C 0 1 Y N N 28.290 16.733 -5.020 -4.301 0.277 -0.475 C10 QJA 8 QJA C11 C9 C 0 1 Y N N 27.132 16.869 -4.192 -4.240 -0.676 0.456 C11 QJA 9 QJA C13 C10 C 0 1 N N N 29.749 16.183 -0.526 0.140 -0.710 -1.115 C13 QJA 10 QJA C14 C11 C 0 1 N N N 30.739 15.822 0.578 1.516 -0.457 -1.661 C14 QJA 11 QJA N03 N1 N 0 1 N N N 32.061 16.302 0.226 2.425 0.012 -0.601 N03 QJA 12 QJA O15 O1 O 0 1 N N N 33.451 18.085 0.186 3.046 -2.055 -0.084 O15 QJA 13 QJA S06 S1 S 0 1 N N N 31.224 14.313 -2.183 0.210 1.143 0.907 S06 QJA 14 QJA S12 S2 S 0 1 Y N N 27.443 16.291 -2.705 -2.559 -1.015 0.843 S12 QJA 15 QJA H1 H1 H 0 1 N N N 31.790 19.638 1.230 3.526 -0.304 2.152 H1 QJA 16 QJA H2 H2 H 0 1 N N N 30.451 18.699 0.486 4.907 -1.054 1.316 H2 QJA 17 QJA H3 H3 H 0 1 N N N 31.061 18.255 2.116 4.442 0.623 0.939 H3 QJA 18 QJA H4 H4 H 0 1 N N N 34.165 15.686 0.041 3.396 1.909 -0.733 H4 QJA 19 QJA H5 H5 H 0 1 N N N 33.757 14.234 -2.067 1.666 3.134 0.397 H5 QJA 20 QJA H6 H6 H 0 1 N N N 29.034 14.332 -1.320 -0.539 1.309 -1.371 H6 QJA 21 QJA H7 H7 H 0 1 N N N 30.394 15.851 -4.604 -2.980 1.528 -1.650 H7 QJA 22 QJA H8 H8 H 0 1 N N N 28.360 17.045 -6.052 -5.237 0.648 -0.867 H8 QJA 23 QJA H9 H9 H 0 1 N N N 26.190 17.293 -4.508 -5.093 -1.164 0.904 H9 QJA 24 QJA H10 H10 H 0 1 N N N 30.045 17.152 -0.953 0.220 -1.423 -0.294 H10 QJA 25 QJA H11 H11 H 0 1 N N N 28.748 16.270 -0.079 -0.465 -1.162 -1.901 H11 QJA 26 QJA H12 H12 H 0 1 N N N 30.420 16.288 1.522 1.910 -1.380 -2.086 H12 QJA 27 QJA H13 H13 H 0 1 N N N 30.768 14.729 0.700 1.459 0.302 -2.441 H13 QJA 28 # # 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 QJA C10 C09 SING Y N 1 QJA C10 C11 DOUB Y N 2 QJA C09 C08 DOUB Y N 3 QJA C11 S12 SING Y N 4 QJA C08 S12 SING Y N 5 QJA C08 C07 SING N N 6 QJA S06 C07 SING N N 7 QJA S06 C05 SING N N 8 QJA C07 C13 SING N N 9 QJA C05 C04 DOUB N N 10 QJA C13 C14 SING N N 11 QJA C04 N03 SING N N 12 QJA O15 C02 DOUB N N 13 QJA N03 C02 SING N N 14 QJA N03 C14 SING N N 15 QJA C02 C01 SING N N 16 QJA C01 H1 SING N N 17 QJA C01 H2 SING N N 18 QJA C01 H3 SING N N 19 QJA C04 H4 SING N N 20 QJA C05 H5 SING N N 21 QJA C07 H6 SING N N 22 QJA C09 H7 SING N N 23 QJA C10 H8 SING N N 24 QJA C11 H9 SING N N 25 QJA C13 H10 SING N N 26 QJA C13 H11 SING N N 27 QJA C14 H12 SING N N 28 QJA C14 H13 SING N N 29 # # 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 QJA SMILES ACDLabs 12.01 "CC(N1C=CSC(CC1)c2sccc2)=O" QJA InChI InChI 1.03 "InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1" QJA InChIKey InChI 1.03 HQSICPPXMQFZST-NSHDSACASA-N QJA SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CC[C@H](SC=C1)c2sccc2" QJA SMILES CACTVS 3.385 "CC(=O)N1CC[CH](SC=C1)c2sccc2" QJA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CC[C@H](SC=C1)c2cccs2" QJA SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(SC=C1)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 QJA "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one" QJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(7~{S})-7-thiophen-2-yl-6,7-dihydro-5~{H}-1,4-thiazepin-4-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QJA "Create component" 2019-11-04 RCSB QJA "Initial release" 2020-01-01 RCSB ##