data_U1D # _chem_comp.id U1D _chem_comp.name "N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-08 _chem_comp.pdbx_modified_date 2020-04-10 _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 238.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U1D _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 5RGM _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 U1D N1 N1 N 0 1 N N N 8.051 -4.149 21.810 -2.221 -0.046 0.003 N1 U1D 1 U1D C4 C1 C 0 1 Y N N 10.398 -2.191 21.956 1.257 -1.337 0.041 C4 U1D 2 U1D C5 C2 C 0 1 Y N N 11.348 -1.297 22.503 2.468 -0.670 0.021 C5 U1D 3 U1D C6 C3 C 0 1 N N N 12.701 -1.005 21.939 3.812 -1.387 0.034 C6 U1D 4 U1D C7 C4 C 0 1 N N N 13.560 -0.216 22.915 4.896 -0.411 -0.426 C7 U1D 5 U1D C8 C5 C 0 1 N N N 12.806 0.885 23.566 4.789 0.882 0.388 C8 U1D 6 U1D C10 C6 C 0 1 Y N N 10.920 -0.680 23.639 2.352 0.677 -0.012 C10 U1D 7 U1D N N2 N 0 1 N N N 7.132 -4.507 20.842 -3.557 -0.467 0.012 N U1D 8 U1D C C7 C 0 1 N N N 7.934 -2.711 19.408 -5.988 -0.010 -0.009 C U1D 9 U1D O O1 O 0 1 N N N 5.839 -3.823 19.127 -4.287 1.627 -0.052 O U1D 10 U1D C1 C8 C 0 1 N N N 6.871 -3.711 19.795 -4.550 0.443 -0.018 C1 U1D 11 U1D C2 C9 C 0 1 N N N 7.961 -2.979 22.465 -1.227 -0.957 0.028 C2 U1D 12 U1D C3 C10 C 0 1 Y N N 9.203 -2.226 22.739 0.171 -0.517 0.019 C3 U1D 13 U1D C9 C11 C 0 1 N N N 11.697 0.332 24.428 3.527 1.637 -0.040 C9 U1D 14 U1D O1 O2 O 0 1 N N N 6.868 -2.502 22.772 -1.491 -2.145 0.057 O1 U1D 15 U1D S S1 S 0 1 Y N N 9.335 -1.167 24.124 0.713 1.153 -0.018 S U1D 16 U1D H4 H1 H 0 1 N N N 8.800 -4.775 22.028 -2.010 0.900 -0.024 H4 U1D 17 U1D H5 H2 H 0 1 N N N 10.556 -2.773 21.060 1.180 -2.414 0.068 H5 U1D 18 U1D H6 H3 H 0 1 N N N 13.204 -1.956 21.710 4.034 -1.729 1.045 H6 U1D 19 U1D H7 H4 H 0 1 N N N 12.583 -0.420 21.015 3.777 -2.242 -0.641 H7 U1D 20 U1D H8 H5 H 0 1 N N N 13.930 -0.900 23.693 5.878 -0.858 -0.271 H8 U1D 21 U1D H9 H6 H 0 1 N N N 14.413 0.214 22.369 4.760 -0.188 -1.484 H9 U1D 22 U1D H10 H7 H 0 1 N N N 13.493 1.472 24.193 4.728 0.641 1.449 H10 U1D 23 U1D H11 H8 H 0 1 N N N 12.372 1.534 22.791 5.666 1.502 0.204 H11 U1D 24 U1D H3 H9 H 0 1 N N N 6.651 -5.380 20.924 -3.767 -1.414 0.040 H3 U1D 25 U1D H H10 H 0 1 N N N 7.618 -2.170 18.504 -6.026 -1.098 0.023 H U1D 26 U1D H1 H11 H 0 1 N N N 8.081 -1.996 20.231 -6.491 0.398 0.868 H1 U1D 27 U1D H2 H12 H 0 1 N N N 8.878 -3.239 19.208 -6.486 0.345 -0.911 H2 U1D 28 U1D H12 H13 H 0 1 N N N 12.128 -0.148 25.319 3.343 2.460 0.650 H12 U1D 29 U1D H13 H14 H 0 1 N N N 11.029 1.149 24.738 3.658 2.025 -1.049 H13 U1D 30 # # 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 U1D C1 C SING N N 1 U1D C1 O DOUB N N 2 U1D N C1 SING N N 3 U1D N1 N SING N N 4 U1D C2 N1 SING N N 5 U1D O1 C2 DOUB N N 6 U1D C2 C3 SING N N 7 U1D C3 C4 DOUB Y N 8 U1D C5 C4 SING Y N 9 U1D C5 C6 SING N N 10 U1D C7 C6 SING N N 11 U1D C8 C7 SING N N 12 U1D C9 C8 SING N N 13 U1D C10 C9 SING N N 14 U1D C10 C5 DOUB Y N 15 U1D S C10 SING Y N 16 U1D C3 S SING Y N 17 U1D N1 H4 SING N N 18 U1D C4 H5 SING N N 19 U1D C6 H6 SING N N 20 U1D C6 H7 SING N N 21 U1D C7 H8 SING N N 22 U1D C7 H9 SING N N 23 U1D C8 H10 SING N N 24 U1D C8 H11 SING N N 25 U1D N H3 SING N N 26 U1D C H SING N N 27 U1D C H1 SING N N 28 U1D C H2 SING N N 29 U1D C9 H12 SING N N 30 U1D C9 H13 SING N N 31 # # 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 U1D SMILES ACDLabs 12.01 "N(NC(C)=O)C(c2cc1CCCCc1s2)=O" U1D InChI InChI 1.03 "InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)" U1D InChIKey InChI 1.03 DNSKRZJUSJXMPF-UHFFFAOYSA-N U1D SMILES_CANONICAL CACTVS 3.385 "CC(=O)NNC(=O)c1sc2CCCCc2c1" U1D SMILES CACTVS 3.385 "CC(=O)NNC(=O)c1sc2CCCCc2c1" U1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NNC(=O)c1cc2c(s1)CCCC2" U1D SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NNC(=O)c1cc2c(s1)CCCC2" # # 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 U1D "SYSTEMATIC NAME" ACDLabs 12.01 "N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide" U1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}'-ethanoyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U1D "Create component" 2020-04-08 RCSB U1D "Initial release" 2020-04-15 RCSB ##