data_ZBT # _chem_comp.id ZBT _chem_comp.name "2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-sec-butyl-4,5-dihydrothiazole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-16 _chem_comp.pdbx_modified_date 2021-03-13 _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 143.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZBT _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 3KFF _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 ZBT S1 S1 S 0 1 N N N 13.047 -30.365 8.027 1.536 -1.051 -0.413 S1 ZBT 1 ZBT C2 C2 C 0 1 N N N 11.502 -31.006 8.222 0.158 -0.013 -0.026 C2 ZBT 2 ZBT N3 N3 N 0 1 N N N 11.069 -30.825 9.386 0.566 1.141 0.329 N3 ZBT 3 ZBT C4 C4 C 0 1 N N N 11.884 -30.109 10.366 1.982 1.429 0.367 C4 ZBT 4 ZBT C5 C5 C 0 1 N N N 13.215 -29.863 9.703 2.809 0.204 -0.059 C5 ZBT 5 ZBT C6 C6 C 0 1 N N S 10.726 -31.672 7.145 -1.288 -0.432 -0.105 C6 ZBT 6 ZBT C7 C7 C 0 1 N N N 10.810 -30.852 5.856 -2.166 0.804 -0.314 C7 ZBT 7 ZBT C8 C8 C 0 1 N N N 10.379 -31.792 4.738 -3.618 0.369 -0.519 C8 ZBT 8 ZBT C9 C9 C 0 1 N N N 9.261 -31.884 7.493 -1.689 -1.128 1.197 C9 ZBT 9 ZBT H4 H4 H 0 1 N N N 11.408 -29.157 10.644 2.197 2.257 -0.308 H4 ZBT 10 ZBT H5 H5 H 0 1 N N N 14.004 -30.446 10.200 3.457 -0.124 0.753 H5 ZBT 11 ZBT H6 H6 H 0 1 N N N 11.180 -32.665 7.014 -1.422 -1.118 -0.941 H6 ZBT 12 ZBT H7 H7 H 0 1 N N N 10.145 -29.977 5.907 -2.100 1.449 0.562 H7 ZBT 13 ZBT H7A H7A H 0 1 N N N 11.836 -30.494 5.689 -1.822 1.349 -1.193 H7A ZBT 14 ZBT H8 H8 H 0 1 N N N 10.417 -31.260 3.776 -4.244 1.249 -0.668 H8 ZBT 15 ZBT H8A H8A H 0 1 N N N 11.057 -32.658 4.705 -3.684 -0.276 -1.395 H8A ZBT 16 ZBT H8B H8B H 0 1 N N N 9.352 -32.137 4.925 -3.961 -0.176 0.361 H8B ZBT 17 ZBT H9 H9 H 0 1 N N N 8.752 -32.379 6.653 -2.735 -1.431 1.140 H9 ZBT 18 ZBT H9A H9A H 0 1 N N N 9.185 -32.515 8.391 -1.064 -2.008 1.346 H9A ZBT 19 ZBT H9B H9B H 0 1 N N N 8.786 -30.911 7.687 -1.555 -0.441 2.033 H9B ZBT 20 ZBT H12 H12 H 0 1 N N N 12.011 -30.711 11.278 2.263 1.714 1.381 H12 ZBT 21 ZBT H13 H13 H 0 1 N N N 13.480 -28.797 9.759 3.391 0.425 -0.954 H13 ZBT 22 # # 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 ZBT S1 C2 SING N N 1 ZBT S1 C5 SING N N 2 ZBT C2 N3 DOUB N N 3 ZBT C2 C6 SING N N 4 ZBT N3 C4 SING N N 5 ZBT C4 C5 SING N N 6 ZBT C4 H4 SING N N 7 ZBT C5 H5 SING N N 8 ZBT C6 C7 SING N N 9 ZBT C6 C9 SING N N 10 ZBT C6 H6 SING N N 11 ZBT C7 C8 SING N N 12 ZBT C7 H7 SING N N 13 ZBT C7 H7A SING N N 14 ZBT C8 H8 SING N N 15 ZBT C8 H8A SING N N 16 ZBT C8 H8B SING N N 17 ZBT C9 H9 SING N N 18 ZBT C9 H9A SING N N 19 ZBT C9 H9B SING N N 20 ZBT C4 H12 SING N N 21 ZBT C5 H13 SING N N 22 # # 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 ZBT SMILES_CANONICAL CACTVS 3.352 "CC[C@H](C)C1=NCCS1" ZBT SMILES CACTVS 3.352 "CC[CH](C)C1=NCCS1" ZBT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)C1=NCCS1" ZBT SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C1=NCCS1" ZBT InChI InChI 1.03 "InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3/t6-/m0/s1" ZBT InChIKey InChI 1.03 SAWWKXMIPYUIBW-LURJTMIESA-N # _pdbx_chem_comp_identifier.comp_id ZBT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "2-[(2S)-butan-2-yl]-4,5-dihydro-1,3-thiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZBT "Create component" 2009-12-16 RCSB ZBT "Modify descriptor" 2011-06-04 RCSB ZBT "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZBT _pdbx_chem_comp_synonyms.name "2-sec-butyl-4,5-dihydrothiazole" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##