data_56H # _chem_comp.id 56H _chem_comp.name "N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2015-08-07 _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 380.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56H _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 5D1J _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 56H C18 C1 C 0 1 N N N 23.939 29.180 28.842 4.596 -0.401 -0.291 C18 56H 1 56H C15 C2 C 0 1 Y N N 25.209 31.247 28.749 2.240 -0.240 -0.055 C15 56H 2 56H C19 C3 C 0 1 N N N 22.623 28.602 29.263 5.931 0.230 -0.590 C19 56H 3 56H C21 C4 C 0 1 N N N 22.764 27.886 30.618 7.034 -0.826 -0.477 C21 56H 4 56H C22 C5 C 0 1 N N N 22.096 27.627 28.194 6.204 1.350 0.418 C22 56H 5 56H C23 C6 C 0 1 N N N 21.478 27.170 30.983 8.393 -0.166 -0.722 C23 56H 6 56H C24 C7 C 0 1 N N N 20.816 26.957 28.657 7.587 1.947 0.148 C24 56H 7 56H C11 C8 C 0 1 N N N 27.858 27.207 25.985 -8.201 -0.985 -0.028 C11 56H 8 56H C12 C9 C 0 1 N N N 28.553 26.903 23.618 -8.279 1.451 -0.576 C12 56H 9 56H C1 C10 C 0 1 Y N N 29.464 31.186 25.220 -4.008 0.541 0.463 C1 56H 10 56H O2 O1 O 0 1 Y N N 28.464 30.259 25.236 -4.901 0.296 -0.505 O2 56H 11 56H N3 N1 N 0 1 Y N N 30.631 30.667 24.799 -4.647 0.765 1.576 N3 56H 12 56H C4 C11 C 0 1 N N N 29.079 32.523 25.699 -2.510 0.552 0.294 C4 56H 13 56H C5 C12 C 0 1 Y N N 29.015 29.080 24.786 -6.130 0.378 0.040 C5 56H 14 56H C6 C13 C 0 1 Y N N 30.355 29.346 24.531 -5.968 0.666 1.342 C6 56H 15 56H S7 S1 S 0 1 N N N 28.980 32.408 27.492 -1.856 -1.112 0.600 S7 56H 16 56H C8 C14 C 0 1 N N N 28.039 27.916 24.642 -7.441 0.175 -0.675 C8 56H 17 56H C9 C15 C 0 1 Y N N 27.299 32.184 27.942 -0.122 -0.907 0.360 C9 56H 18 56H C10 C16 C 0 1 N N N 26.682 28.433 24.155 -7.175 -0.147 -2.147 C10 56H 19 56H S13 S2 S 0 1 Y N N 26.615 30.581 27.973 0.690 0.596 -0.072 S13 56H 20 56H C14 C17 C 0 1 Y N N 26.413 33.058 28.467 0.807 -1.865 0.480 C14 56H 21 56H N16 N2 N 0 1 Y N N 25.234 32.538 28.946 2.051 -1.486 0.250 N16 56H 22 56H N17 N3 N 0 1 N N N 24.106 30.506 29.110 3.474 0.344 -0.331 N17 56H 23 56H O20 O2 O 0 1 N N N 24.793 28.509 28.270 4.531 -1.582 -0.021 O20 56H 24 56H N25 N4 N 0 1 N N N 21.116 26.230 29.911 8.607 0.897 0.268 N25 56H 25 56H H1 H1 H 0 1 N N N 21.895 29.419 29.376 5.922 0.641 -1.599 H1 56H 26 56H H2 H2 H 0 1 N N N 23.581 27.152 30.555 7.017 -1.266 0.520 H2 56H 27 56H H3 H3 H 0 1 N N N 22.997 28.628 31.396 6.869 -1.605 -1.222 H3 56H 28 56H H4 H4 H 0 1 N N N 22.857 26.856 28.003 5.446 2.127 0.313 H4 56H 29 56H H5 H5 H 0 1 N N N 21.896 28.183 27.266 6.174 0.945 1.429 H5 56H 30 56H H6 H6 H 0 1 N N N 20.672 27.907 31.111 9.181 -0.913 -0.628 H6 56H 31 56H H7 H7 H 0 1 N N N 21.621 26.616 31.923 8.414 0.261 -1.724 H7 56H 32 56H H8 H8 H 0 1 N N N 20.041 27.716 28.840 7.612 2.365 -0.859 H8 56H 33 56H H9 H9 H 0 1 N N N 20.464 26.251 27.890 7.790 2.736 0.873 H9 56H 34 56H H10 H10 H 0 1 N N N 27.488 27.925 26.732 -9.149 -1.132 -0.545 H10 56H 35 56H H11 H11 H 0 1 N N N 27.132 26.388 25.872 -7.604 -1.895 -0.099 H11 56H 36 56H H12 H12 H 0 1 N N N 28.824 26.798 26.316 -8.390 -0.756 1.020 H12 56H 37 56H H13 H13 H 0 1 N N N 29.529 26.515 23.944 -7.738 2.278 -1.036 H13 56H 38 56H H14 H14 H 0 1 N N N 27.837 26.072 23.534 -9.228 1.305 -1.093 H14 56H 39 56H H15 H15 H 0 1 N N N 28.662 27.394 22.640 -8.469 1.681 0.473 H15 56H 40 56H H16 H16 H 0 1 N N N 29.836 33.265 25.406 -2.261 0.859 -0.722 H16 56H 41 56H H17 H17 H 0 1 N N N 28.103 32.811 25.281 -2.069 1.252 1.003 H17 56H 42 56H H18 H18 H 0 1 N N N 31.074 28.623 24.175 -6.755 0.800 2.068 H18 56H 43 56H H19 H19 H 0 1 N N N 26.288 29.165 24.875 -6.634 0.680 -2.608 H19 56H 44 56H H20 H20 H 0 1 N N N 26.804 28.913 23.173 -6.578 -1.056 -2.218 H20 56H 45 56H H21 H21 H 0 1 N N N 25.979 27.591 24.067 -8.124 -0.294 -2.664 H21 56H 46 56H H22 H22 H 0 1 N N N 26.621 34.117 28.509 0.554 -2.882 0.744 H22 56H 47 56H H23 H23 H 0 1 N N N 23.374 30.975 29.605 3.526 1.287 -0.551 H23 56H 48 56H H24 H24 H 0 1 N N N 20.309 25.709 30.190 9.535 1.284 0.188 H24 56H 49 # 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 56H C12 C8 SING N N 1 56H C10 C8 SING N N 2 56H C6 C5 DOUB Y N 3 56H C6 N3 SING Y N 4 56H C8 C5 SING N N 5 56H C8 C11 SING N N 6 56H C5 O2 SING Y N 7 56H N3 C1 DOUB Y N 8 56H C1 O2 SING Y N 9 56H C1 C4 SING N N 10 56H C4 S7 SING N N 11 56H S7 C9 SING N N 12 56H C9 S13 SING Y N 13 56H C9 C14 DOUB Y N 14 56H S13 C15 SING Y N 15 56H C22 C24 SING N N 16 56H C22 C19 SING N N 17 56H O20 C18 DOUB N N 18 56H C14 N16 SING Y N 19 56H C24 N25 SING N N 20 56H C15 N16 DOUB Y N 21 56H C15 N17 SING N N 22 56H C18 N17 SING N N 23 56H C18 C19 SING N N 24 56H C19 C21 SING N N 25 56H N25 C23 SING N N 26 56H C21 C23 SING N N 27 56H C19 H1 SING N N 28 56H C21 H2 SING N N 29 56H C21 H3 SING N N 30 56H C22 H4 SING N N 31 56H C22 H5 SING N N 32 56H C23 H6 SING N N 33 56H C23 H7 SING N N 34 56H C24 H8 SING N N 35 56H C24 H9 SING N N 36 56H C11 H10 SING N N 37 56H C11 H11 SING N N 38 56H C11 H12 SING N N 39 56H C12 H13 SING N N 40 56H C12 H14 SING N N 41 56H C12 H15 SING N N 42 56H C4 H16 SING N N 43 56H C4 H17 SING N N 44 56H C6 H18 SING N N 45 56H C10 H19 SING N N 46 56H C10 H20 SING N N 47 56H C10 H21 SING N N 48 56H C14 H22 SING N N 49 56H N17 H23 SING N N 50 56H N25 H24 SING N N 51 # 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 56H SMILES ACDLabs 12.01 "C(Nc2ncc(SCc1oc(cn1)C(C)(C)C)s2)(C3CCNCC3)=O" 56H InChI InChI 1.03 "InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)" 56H InChIKey InChI 1.03 OUSFTKFNBAZUKL-UHFFFAOYSA-N 56H SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1" 56H SMILES CACTVS 3.385 "CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1" 56H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3" 56H SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3" # 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 56H "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide" 56H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56H "Create component" 2015-08-04 RCSB 56H "Initial release" 2015-08-12 RCSB #