data_T2V # _chem_comp.id T2V _chem_comp.name "1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 260.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T2V _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 5REN _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 T2V N1 N1 N 0 1 Y N N 10.068 -2.377 23.715 1.395 -0.415 -1.048 N1 T2V 1 T2V C4 C1 C 0 1 N N N 8.057 -5.539 23.971 -1.295 1.796 -0.740 C4 T2V 2 T2V C5 C2 C 0 1 N N R 8.432 -4.185 23.359 -0.917 0.318 -0.611 C5 T2V 3 T2V C6 C3 C 0 1 N N N 8.509 -4.318 21.849 -1.727 -0.315 0.524 C6 T2V 4 T2V C7 C4 C 0 1 Y N N 9.703 -3.600 23.933 0.554 0.200 -0.306 C7 T2V 5 T2V C8 C5 C 0 1 Y N N 11.286 -2.109 24.336 2.682 -0.442 -0.651 C8 T2V 6 T2V C10 C6 C 0 1 Y N N 13.179 -0.806 24.954 5.033 -0.948 -0.692 C10 T2V 7 T2V C13 C7 C 0 1 Y N N 11.821 -3.180 25.061 2.868 0.240 0.557 C13 T2V 8 T2V N N2 N 0 1 N N N 7.179 -4.562 21.299 -3.156 -0.076 0.276 N T2V 9 T2V C C8 C 0 1 N N N 7.438 -2.988 19.412 -3.533 -2.519 0.385 C T2V 10 T2V O O1 O 0 1 N N N 5.649 -4.523 19.664 -5.218 -0.884 0.138 O T2V 11 T2V C1 C9 C 0 1 N N N 6.683 -4.077 20.143 -4.030 -1.102 0.257 C1 T2V 12 T2V C11 C10 C 0 1 Y N N 13.706 -1.875 25.666 5.210 -0.271 0.506 C11 T2V 13 T2V C12 C11 C 0 1 Y N N 13.035 -3.074 25.736 4.135 0.321 1.130 C12 T2V 14 T2V C2 C12 C 0 1 N N N 6.349 -5.430 22.143 -3.613 1.301 0.048 C2 T2V 15 T2V C3 C13 C 0 1 N N N 7.193 -6.350 23.002 -2.782 1.917 -1.082 C3 T2V 16 T2V C9 C14 C 0 1 Y N N 11.977 -0.903 24.287 3.801 -1.038 -1.266 C9 T2V 17 T2V S S1 S 0 1 Y N N 10.757 -4.546 24.957 1.305 0.867 1.073 S T2V 18 T2V H8 H1 H 0 1 N N N 7.495 -5.371 24.902 -1.097 2.305 0.204 H8 T2V 19 T2V H7 H2 H 0 1 N N N 8.976 -6.102 24.193 -0.702 2.255 -1.531 H7 T2V 20 T2V H9 H3 H 0 1 N N N 7.614 -3.486 23.587 -1.138 -0.196 -1.547 H9 T2V 21 T2V H11 H4 H 0 1 N N N 8.915 -3.389 21.422 -1.536 -1.388 0.555 H11 T2V 22 T2V H10 H5 H 0 1 N N N 9.169 -5.159 21.591 -1.439 0.136 1.474 H10 T2V 23 T2V H13 H6 H 0 1 N N N 13.725 0.125 24.922 5.882 -1.410 -1.174 H13 T2V 24 T2V H H7 H 0 1 N N N 6.908 -2.734 18.482 -3.231 -2.888 -0.595 H T2V 25 T2V H1 H8 H 0 1 N N N 7.505 -2.096 20.052 -2.679 -2.544 1.062 H1 T2V 26 T2V H2 H9 H 0 1 N N N 8.451 -3.343 19.171 -4.329 -3.149 0.781 H2 T2V 27 T2V H14 H10 H 0 1 N N N 14.654 -1.764 26.171 6.193 -0.209 0.950 H14 T2V 28 T2V H15 H11 H 0 1 N N N 13.436 -3.906 26.296 4.273 0.848 2.062 H15 T2V 29 T2V H3 H12 H 0 1 N N N 5.727 -4.802 22.798 -4.666 1.295 -0.234 H3 T2V 30 T2V H4 H13 H 0 1 N N N 5.701 -6.041 21.497 -3.483 1.885 0.960 H4 T2V 31 T2V H5 H14 H 0 1 N N N 6.532 -7.015 23.577 -3.044 2.968 -1.196 H5 T2V 32 T2V H6 H15 H 0 1 N N N 7.846 -6.953 22.353 -2.985 1.387 -2.013 H6 T2V 33 T2V H12 H16 H 0 1 N N N 11.580 -0.061 23.739 3.681 -1.569 -2.199 H12 T2V 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 T2V C1 C SING N N 1 T2V O C1 DOUB N N 2 T2V C1 N SING N N 3 T2V N C2 SING N N 4 T2V C3 C2 SING N N 5 T2V C4 C3 SING N N 6 T2V C5 C4 SING N N 7 T2V C6 C5 SING N N 8 T2V N C6 SING N N 9 T2V C5 C7 SING N N 10 T2V C7 N1 DOUB Y N 11 T2V C8 N1 SING Y N 12 T2V C8 C9 DOUB Y N 13 T2V C10 C9 SING Y N 14 T2V C11 C10 DOUB Y N 15 T2V C12 C11 SING Y N 16 T2V C13 C12 DOUB Y N 17 T2V C13 C8 SING Y N 18 T2V S C13 SING Y N 19 T2V C7 S SING Y N 20 T2V C4 H8 SING N N 21 T2V C4 H7 SING N N 22 T2V C5 H9 SING N N 23 T2V C6 H11 SING N N 24 T2V C6 H10 SING N N 25 T2V C10 H13 SING N N 26 T2V C H SING N N 27 T2V C H1 SING N N 28 T2V C H2 SING N N 29 T2V C11 H14 SING N N 30 T2V C12 H15 SING N N 31 T2V C2 H3 SING N N 32 T2V C2 H4 SING N N 33 T2V C3 H5 SING N N 34 T2V C3 H6 SING N N 35 T2V C9 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 T2V SMILES ACDLabs 12.01 "n2c(C1CCCN(C1)C(C)=O)sc3c2cccc3" T2V InChI InChI 1.03 "InChI=1S/C14H16N2OS/c1-10(17)16-8-4-5-11(9-16)14-15-12-6-2-3-7-13(12)18-14/h2-3,6-7,11H,4-5,8-9H2,1H3/t11-/m1/s1" T2V InChIKey InChI 1.03 VRHLKEQAZUIMQF-LLVKDONJSA-N T2V SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC[C@H](C1)c2sc3ccccc3n2" T2V SMILES CACTVS 3.385 "CC(=O)N1CCC[CH](C1)c2sc3ccccc3n2" T2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC[C@H](C1)c2nc3ccccc3s2" T2V SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCCC(C1)c2nc3ccccc3s2" # # 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 T2V "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one" T2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(3~{R})-3-(1,3-benzothiazol-2-yl)piperidin-1-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 T2V "Create component" 2020-03-16 RCSB T2V "Initial release" 2020-03-25 RCSB ##