data_XBT # _chem_comp.id XBT _chem_comp.name "2-[(1R)-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 XBT _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 XBT S1 S1 S 0 1 N N N 12.948 -30.395 7.834 1.536 -1.051 0.414 S1 XBT 1 XBT C2 C2 C 0 1 N N N 11.370 -30.887 8.122 0.158 -0.013 0.026 C2 XBT 2 XBT N3 N3 N 0 1 N N N 11.120 -30.908 9.358 0.566 1.141 -0.329 N3 XBT 3 XBT C4 C4 C 0 1 N N N 12.154 -30.539 10.324 1.982 1.429 -0.367 C4 XBT 4 XBT C5 C5 C 0 1 N N N 13.353 -30.122 9.523 2.809 0.204 0.059 C5 XBT 5 XBT C6 C6 C 0 1 N N R 10.353 -31.229 7.090 -1.288 -0.432 0.105 C6 XBT 6 XBT C7 C7 C 0 1 N N N 10.990 -31.643 5.764 -2.166 0.804 0.314 C7 XBT 7 XBT C8 C8 C 0 1 N N N 10.193 -31.072 4.612 -3.618 0.368 0.518 C8 XBT 8 XBT C9 C9 C 0 1 N N N 9.417 -32.343 7.534 -1.689 -1.127 -1.198 C9 XBT 9 XBT H4 H4 H 0 1 N N N 11.809 -29.711 10.961 2.262 1.714 -1.381 H4 XBT 10 XBT H5 H5 H 0 1 N N N 14.232 -30.718 9.809 3.391 0.425 0.953 H5 XBT 11 XBT H6 H6 H 0 1 N N N 9.774 -30.305 6.950 -1.422 -1.119 0.940 H6 XBT 12 XBT H7 H7 H 0 1 N N N 12.020 -31.261 5.719 -1.823 1.348 1.194 H7 XBT 13 XBT H7A H7A H 0 1 N N N 11.001 -32.741 5.692 -2.100 1.449 -0.561 H7A XBT 14 XBT H8 H8 H 0 1 N N N 10.656 -31.373 3.661 -4.244 1.248 0.668 H8 XBT 15 XBT H8A H8A H 0 1 N N N 9.162 -31.453 4.655 -3.961 -0.176 -0.361 H8A XBT 16 XBT H8B H8B H 0 1 N N N 10.181 -29.974 4.683 -3.685 -0.277 1.394 H8B XBT 17 XBT H9 H9 H 0 1 N N N 8.690 -32.552 6.735 -1.063 -2.007 -1.347 H9 XBT 18 XBT H9A H9A H 0 1 N N N 10.002 -33.251 7.745 -2.734 -1.430 -1.141 H9A XBT 19 XBT H9B H9B H 0 1 N N N 8.882 -32.032 8.444 -1.554 -0.440 -2.033 H9B XBT 20 XBT H12 H12 H 0 1 N N N 12.401 -31.394 10.970 2.197 2.257 0.308 H12 XBT 21 XBT H13 H13 H 0 1 N N N 13.581 -29.060 9.697 3.457 -0.124 -0.753 H13 XBT 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 XBT S1 C2 SING N N 1 XBT S1 C5 SING N N 2 XBT C2 N3 DOUB N N 3 XBT C2 C6 SING N N 4 XBT N3 C4 SING N N 5 XBT C4 C5 SING N N 6 XBT C4 H4 SING N N 7 XBT C5 H5 SING N N 8 XBT C6 C7 SING N N 9 XBT C6 C9 SING N N 10 XBT C6 H6 SING N N 11 XBT C7 C8 SING N N 12 XBT C7 H7 SING N N 13 XBT C7 H7A SING N N 14 XBT C8 H8 SING N N 15 XBT C8 H8A SING N N 16 XBT C8 H8B SING N N 17 XBT C9 H9 SING N N 18 XBT C9 H9A SING N N 19 XBT C9 H9B SING N N 20 XBT C4 H12 SING N N 21 XBT 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 XBT SMILES_CANONICAL CACTVS 3.352 "CC[C@@H](C)C1=NCCS1" XBT SMILES CACTVS 3.352 "CC[CH](C)C1=NCCS1" XBT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C)C1=NCCS1" XBT SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C1=NCCS1" XBT InChI InChI 1.03 "InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3/t6-/m1/s1" XBT InChIKey InChI 1.03 SAWWKXMIPYUIBW-ZCFIWIBFSA-N # _pdbx_chem_comp_identifier.comp_id XBT _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-[(2R)-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 XBT "Create component" 2009-12-16 RCSB XBT "Modify descriptor" 2011-06-04 RCSB XBT "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XBT _pdbx_chem_comp_synonyms.name "2-sec-butyl-4,5-dihydrothiazole" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##