data_T1O # _chem_comp.id T1O _chem_comp.name "5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H21 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-08 _chem_comp.pdbx_modified_date 2018-07-06 _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 299.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T1O _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 5WDK _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 T1O O01 O1 O 0 1 N N N 28.785 -16.281 -14.041 -6.295 -2.077 1.059 O01 T1O 1 T1O C02 C1 C 0 1 N N N 29.812 -16.073 -14.608 -5.608 -1.284 0.445 C02 T1O 2 T1O N03 N1 N 0 1 N N N 30.867 -17.100 -14.877 -4.346 -1.542 0.076 N03 T1O 3 T1O C04 C2 C 0 1 N N S 31.872 -16.485 -15.517 -3.809 -0.378 -0.646 C04 T1O 4 T1O C05 C3 C 0 1 N N R 31.451 -14.868 -15.751 -4.969 0.625 -0.648 C05 T1O 5 T1O C06 C4 C 0 1 N N N 32.662 -13.940 -15.031 -4.619 1.928 0.098 C06 T1O 6 T1O S07 S1 S 0 1 N N N 33.760 -14.876 -14.734 -2.784 1.979 -0.015 S07 T1O 7 T1O N08 N2 N 0 1 N N N 30.311 -14.676 -15.219 -6.046 -0.074 0.070 N08 T1O 8 T1O C09 C5 C 0 1 N N R 33.023 -16.468 -14.612 -2.572 0.156 0.101 C09 T1O 9 T1O C10 C6 C 0 1 N N N 34.025 -17.664 -14.974 -1.284 -0.285 -0.598 C10 T1O 10 T1O C11 C7 C 0 1 N N N 35.504 -17.224 -15.058 -0.077 0.153 0.234 C11 T1O 11 T1O C12 C8 C 0 1 N N N 36.372 -17.813 -13.897 1.211 -0.288 -0.465 C12 T1O 12 T1O C13 C9 C 0 1 N N N 37.571 -18.665 -14.401 2.418 0.150 0.366 C13 T1O 13 T1O C14 C10 C 0 1 N N N 38.816 -17.792 -14.753 3.687 -0.284 -0.322 C14 T1O 14 T1O N15 N3 N 0 1 N N N 38.638 -16.480 -15.440 4.883 -0.005 0.231 N15 T1O 15 T1O C16 C11 C 0 1 N N N 39.782 -15.593 -15.812 6.116 -0.428 -0.438 C16 T1O 16 T1O C17 C12 C 0 1 N N N 40.710 -15.209 -14.622 7.305 0.004 0.381 C17 T1O 17 T1O C18 C13 C 0 1 N N N 42.220 -14.950 -14.838 8.701 -0.311 -0.092 C18 T1O 18 T1O O19 O2 O 0 1 N N N 40.283 -15.112 -13.525 7.140 0.604 1.417 O19 T1O 19 T1O O20 O3 O 0 1 N N N 39.908 -18.189 -14.464 3.630 -0.886 -1.374 O20 T1O 20 T1O H1 H1 H 0 1 N N N 30.829 -18.067 -14.626 -3.864 -2.364 0.257 H1 T1O 21 T1O H2 H2 H 0 1 N N N 32.123 -16.932 -16.490 -3.543 -0.657 -1.666 H2 T1O 22 T1O H3 H3 H 0 1 N N N 31.475 -14.669 -16.833 -5.280 0.842 -1.670 H3 T1O 23 T1O H4 H4 H 0 1 N N N 33.004 -13.154 -15.721 -5.062 2.790 -0.401 H4 T1O 24 T1O H5 H5 H 0 1 N N N 32.291 -13.478 -14.104 -4.940 1.875 1.139 H5 T1O 25 T1O H6 H6 H 0 1 N N N 29.814 -13.809 -15.187 -6.930 0.285 0.248 H6 T1O 26 T1O H7 H7 H 0 1 N N N 32.694 -16.589 -13.569 -2.579 -0.168 1.141 H7 T1O 27 T1O H8 H8 H 0 1 N N N 33.730 -18.083 -15.948 -1.280 -1.370 -0.700 H8 T1O 28 T1O H9 H9 H 0 1 N N N 33.936 -18.440 -14.199 -1.231 0.173 -1.585 H9 T1O 29 T1O H10 H10 H 0 1 N N N 35.920 -17.566 -16.017 -0.081 1.238 0.336 H10 T1O 30 T1O H11 H11 H 0 1 N N N 35.549 -16.126 -15.009 -0.130 -0.305 1.221 H11 T1O 31 T1O H12 H12 H 0 1 N N N 36.764 -16.979 -13.296 1.215 -1.373 -0.567 H12 T1O 32 T1O H13 H13 H 0 1 N N N 35.731 -18.449 -13.269 1.264 0.170 -1.453 H13 T1O 33 T1O H14 H14 H 0 1 N N N 37.260 -19.215 -15.301 2.414 1.236 0.468 H14 T1O 34 T1O H15 H15 H 0 1 N N N 37.852 -19.380 -13.613 2.365 -0.308 1.354 H15 T1O 35 T1O H16 H16 H 0 1 N N N 37.710 -16.180 -15.662 4.928 0.476 1.072 H16 T1O 36 T1O H17 H17 H 0 1 N N N 40.389 -16.113 -16.568 6.120 -1.513 -0.540 H17 T1O 37 T1O H18 H18 H 0 1 N N N 39.374 -14.667 -16.243 6.169 0.031 -1.425 H18 T1O 38 T1O H19 H19 H 0 1 N N N 42.691 -14.700 -13.876 9.065 0.504 -0.717 H19 T1O 39 T1O H20 H20 H 0 1 N N N 42.691 -15.853 -15.253 9.358 -0.431 0.769 H20 T1O 40 T1O H21 H21 H 0 1 N N N 42.352 -14.113 -15.539 8.688 -1.235 -0.670 H21 T1O 41 # 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 T1O C16 N15 SING N N 1 T1O C16 C17 SING N N 2 T1O C05 C04 SING N N 3 T1O C05 N08 SING N N 4 T1O C05 C06 SING N N 5 T1O C04 N03 SING N N 6 T1O C04 C09 SING N N 7 T1O N15 C14 SING N N 8 T1O N08 C02 SING N N 9 T1O C11 C10 SING N N 10 T1O C11 C12 SING N N 11 T1O C06 S07 SING N N 12 T1O C10 C09 SING N N 13 T1O N03 C02 SING N N 14 T1O C18 C17 SING N N 15 T1O C14 O20 DOUB N N 16 T1O C14 C13 SING N N 17 T1O S07 C09 SING N N 18 T1O C17 O19 DOUB N N 19 T1O C02 O01 DOUB N N 20 T1O C13 C12 SING N N 21 T1O N03 H1 SING N N 22 T1O C04 H2 SING N N 23 T1O C05 H3 SING N N 24 T1O C06 H4 SING N N 25 T1O C06 H5 SING N N 26 T1O N08 H6 SING N N 27 T1O C09 H7 SING N N 28 T1O C10 H8 SING N N 29 T1O C10 H9 SING N N 30 T1O C11 H10 SING N N 31 T1O C11 H11 SING N N 32 T1O C12 H12 SING N N 33 T1O C12 H13 SING N N 34 T1O C13 H14 SING N N 35 T1O C13 H15 SING N N 36 T1O N15 H16 SING N N 37 T1O C16 H17 SING N N 38 T1O C16 H18 SING N N 39 T1O C18 H19 SING N N 40 T1O C18 H20 SING N N 41 T1O C18 H21 SING N N 42 # 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 T1O SMILES ACDLabs 12.01 "O=C2NC1C(SCC1N2)CCCCC(=O)NCC(=O)C" T1O InChI InChI 1.03 "InChI=1S/C13H21N3O3S/c1-8(17)6-14-11(18)5-3-2-4-10-12-9(7-20-10)15-13(19)16-12/h9-10,12H,2-7H2,1H3,(H,14,18)(H2,15,16,19)/t9-,10+,12-/m0/s1" T1O InChIKey InChI 1.03 NVGARBFYWDPYAF-UMNHJUIQSA-N T1O SMILES_CANONICAL CACTVS 3.385 "CC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12" T1O SMILES CACTVS 3.385 "CC(=O)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12" T1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)CNC(=O)CCCC[C@@H]1[C@@H]2[C@H](CS1)NC(=O)N2" T1O SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)CNC(=O)CCCCC1C2C(CS1)NC(=O)N2" # 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 T1O "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide" T1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(2-oxidanylidenepropyl)pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T1O "Create component" 2017-07-08 RCSB T1O "Initial release" 2018-07-11 RCSB #