data_H11 # _chem_comp.id H11 _chem_comp.name "(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 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 2008-01-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 282.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H11 _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 3BYZ _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 H11 C4 C4 C 0 1 N N N 38.048 -0.106 153.901 0.475 0.713 0.477 C4 H11 1 H11 C5 C5 C 0 1 N N N 38.517 1.967 156.947 3.966 -0.342 -0.032 C5 H11 2 H11 C6 C6 C 0 1 N N N 37.999 -0.451 157.509 3.543 1.833 -1.228 C6 H11 3 H11 C7 C7 C 0 1 N N N 39.642 -0.923 152.272 -1.937 0.294 0.573 C7 H11 4 H11 C8 C8 C 0 1 N N N 40.157 0.382 151.718 -3.143 1.062 1.116 C8 H11 5 H11 C10 C10 C 0 1 N N N 41.635 0.542 152.027 -4.003 1.554 -0.050 C10 H11 6 H11 C13 C13 C 0 1 N N N 42.298 -2.099 150.978 -3.718 -1.863 -0.780 C13 H11 7 H11 C15 C15 C 0 1 N N N 40.056 3.958 156.354 4.344 -2.562 1.050 C15 H11 8 H11 C11 C11 C 0 1 N N N 42.397 0.462 150.680 -4.804 0.382 -0.621 C11 H11 9 H11 C12 C12 C 0 1 N N N 43.117 -0.897 150.517 -3.882 -0.504 -1.463 C12 H11 10 H11 C14 C14 C 0 1 N N N 40.932 -2.025 150.279 -3.492 -1.657 0.719 C14 H11 11 H11 C9 C9 C 0 1 N N N 39.687 -2.046 151.227 -2.057 -1.182 0.958 C9 H11 12 H11 N17 N17 N 0 1 N N N 38.276 -0.560 152.662 -0.707 0.849 1.143 N17 H11 13 H11 S S S 0 1 N N N 39.251 0.000 155.177 2.002 1.306 1.009 S H11 14 H11 N N N 0 1 N N N 36.843 0.270 154.285 0.639 0.105 -0.674 N H11 15 H11 C2 C2 C 0 1 N N N 36.786 0.673 155.556 1.808 0.016 -1.253 C2 H11 16 H11 O O O 0 1 N N N 35.714 1.037 156.019 1.994 -0.540 -2.317 O H11 17 H11 C C C 0 1 N N S 38.089 0.607 156.409 2.907 0.681 -0.448 C H11 18 H11 C3 C3 C 0 1 N N N 39.310 2.699 155.863 3.284 -1.539 0.635 C3 H11 19 H11 H5 H5 H 0 1 N N N 37.628 2.555 157.217 4.511 -0.679 -0.914 H5 H11 20 H11 H5A H5A H 0 1 N N N 39.143 1.834 157.842 4.660 0.118 0.670 H5A H11 21 H11 H6 H6 H 0 1 N N N 37.977 -1.452 157.054 4.025 1.442 -2.124 H6 H11 22 H11 H6A H6A H 0 1 N N N 38.874 -0.368 158.170 2.772 2.549 -1.513 H6A H11 23 H11 H6B H6B H 0 1 N N N 37.081 -0.294 158.094 4.286 2.329 -0.602 H6B H11 24 H11 H7 H7 H 0 1 N N N 40.238 -1.328 153.103 -1.908 0.384 -0.513 H7 H11 25 H11 H8 H8 H 0 1 N N N 40.013 0.393 150.628 -3.736 0.406 1.753 H8 H11 26 H11 H8A H8A H 0 1 N N N 39.603 1.211 152.183 -2.797 1.917 1.698 H8A H11 27 H11 H10 H10 H 0 1 N N N 41.819 1.512 152.511 -4.688 2.324 0.302 H10 H11 28 H11 H10A H10A H 0 0 N N N 41.976 -0.246 152.714 -3.359 1.967 -0.827 H10A H11 29 H11 H13 H13 H 0 1 N N N 42.812 -3.033 150.707 -4.618 -2.458 -0.933 H13 H11 30 H11 H13A H13A H 0 0 N N N 42.173 -2.085 152.071 -2.861 -2.383 -1.208 H13A H11 31 H11 H15 H15 H 0 1 N N N 40.233 3.881 157.437 3.858 -3.415 1.525 H15 H11 32 H11 H15A H15A H 0 0 N N N 41.019 4.041 155.830 4.889 -2.899 0.168 H15A H11 33 H11 H15B H15B H 0 0 N N N 39.447 4.850 156.145 5.038 -2.102 1.752 H15B H11 34 H11 H11 H11 H 0 1 N N N 41.677 0.583 149.857 -5.223 -0.204 0.196 H11 H11 35 H11 H11A H11A H 0 0 N N N 43.154 1.260 150.662 -5.611 0.763 -1.246 H11A H11 36 H11 H12 H12 H 0 1 N N N 44.039 -0.866 151.117 -2.908 -0.026 -1.559 H12 H11 37 H11 H12A H12A H 0 0 N N N 43.303 -1.032 149.441 -4.318 -0.645 -2.452 H12A H11 38 H11 H14 H14 H 0 1 N N N 40.901 -1.082 149.713 -4.189 -0.907 1.092 H14 H11 39 H11 H14A H14A H 0 0 N N N 40.858 -2.930 149.658 -3.656 -2.598 1.244 H14A H11 40 H11 H9 H9 H 0 1 N N N 39.697 -3.004 151.768 -1.373 -1.773 0.349 H9 H11 41 H11 H9A H9A H 0 1 N N N 38.807 -1.904 150.583 -1.804 -1.305 2.011 H9A H11 42 H11 HN17 HN17 H 0 0 N N N 37.523 -0.650 152.010 -0.734 1.312 1.995 HN17 H11 43 H11 H3 H3 H 0 1 N N N 40.058 1.999 155.463 2.739 -1.202 1.516 H3 H11 44 H11 H3A H3A H 0 1 N N N 38.580 3.038 155.113 2.590 -2.000 -0.068 H3A H11 45 # 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 H11 C4 N17 SING N N 1 H11 C4 S SING N N 2 H11 C4 N DOUB N N 3 H11 C5 C SING N N 4 H11 C5 C3 SING N N 5 H11 C6 C SING N N 6 H11 C7 C8 SING N N 7 H11 C7 C9 SING N N 8 H11 C7 N17 SING N N 9 H11 C8 C10 SING N N 10 H11 C10 C11 SING N N 11 H11 C13 C12 SING N N 12 H11 C13 C14 SING N N 13 H11 C15 C3 SING N N 14 H11 C11 C12 SING N N 15 H11 C14 C9 SING N N 16 H11 S C SING N N 17 H11 N C2 SING N N 18 H11 C2 O DOUB N N 19 H11 C2 C SING N N 20 H11 C5 H5 SING N N 21 H11 C5 H5A SING N N 22 H11 C6 H6 SING N N 23 H11 C6 H6A SING N N 24 H11 C6 H6B SING N N 25 H11 C7 H7 SING N N 26 H11 C8 H8 SING N N 27 H11 C8 H8A SING N N 28 H11 C10 H10 SING N N 29 H11 C10 H10A SING N N 30 H11 C13 H13 SING N N 31 H11 C13 H13A SING N N 32 H11 C15 H15 SING N N 33 H11 C15 H15A SING N N 34 H11 C15 H15B SING N N 35 H11 C11 H11 SING N N 36 H11 C11 H11A SING N N 37 H11 C12 H12 SING N N 38 H11 C12 H12A SING N N 39 H11 C14 H14 SING N N 40 H11 C14 H14A SING N N 41 H11 C9 H9 SING N N 42 H11 C9 H9A SING N N 43 H11 N17 HN17 SING N N 44 H11 C3 H3 SING N N 45 H11 C3 H3A SING N N 46 # 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 H11 SMILES ACDLabs 10.04 "O=C1N=C(SC1(CCC)C)NC2CCCCCCC2" H11 SMILES_CANONICAL CACTVS 3.341 "CCC[C@]1(C)SC(=NC1=O)NC2CCCCCCC2" H11 SMILES CACTVS 3.341 "CCC[C]1(C)SC(=NC1=O)NC2CCCCCCC2" H11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC[C@]1(C(=O)N=C(S1)NC2CCCCCCC2)C" H11 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC1(C(=O)N=C(S1)NC2CCCCCCC2)C" H11 InChI InChI 1.03 "InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1" H11 InChIKey InChI 1.03 SBTHYUAUBLEDJY-HNNXBMFYSA-N # 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 H11 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one" H11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H11 "Create component" 2008-01-27 RCSB H11 "Modify descriptor" 2011-06-04 RCSB #