data_HO7 # _chem_comp.id HO7 _chem_comp.name "(6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 Br N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-16 _chem_comp.pdbx_modified_date 2019-02-08 _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 283.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HO7 _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 6E3T _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 HO7 C10 C1 C 0 1 Y N N -25.340 16.146 -15.271 1.019 -1.858 -0.353 C10 HO7 1 HO7 C13 C2 C 0 1 Y N N -25.857 17.752 -13.059 1.542 0.838 -0.025 C13 HO7 2 HO7 C01 C3 C 0 1 N N N -26.796 20.058 -18.998 -4.363 -0.026 1.564 C01 HO7 3 HO7 C02 C4 C 0 1 N N N -26.470 19.348 -20.365 -5.260 0.992 0.866 C02 HO7 4 HO7 C04 C5 C 0 1 N N N -26.548 17.510 -18.506 -3.218 0.004 -0.556 C04 HO7 5 HO7 C06 C6 C 0 1 N N S -27.350 17.217 -16.431 -1.442 -1.427 -0.493 C06 HO7 6 HO7 C07 C7 C 0 1 N N N -27.489 18.720 -16.718 -2.152 -1.467 0.868 C07 HO7 7 HO7 C09 C8 C 0 1 Y N N -26.402 17.051 -15.264 -0.022 -0.949 -0.335 C09 HO7 8 HO7 C11 C9 C 0 1 Y N N -24.545 16.043 -14.141 2.322 -1.420 -0.207 C11 HO7 9 HO7 C12 C10 C 0 1 Y N N -24.811 16.859 -13.045 2.584 -0.072 -0.043 C12 HO7 10 HO7 C14 C11 C 0 1 Y N N -26.645 17.844 -14.176 0.239 0.399 -0.170 C14 HO7 11 HO7 N05 N1 N 0 1 N N N -26.768 16.449 -17.537 -2.223 -0.466 -1.272 N05 HO7 12 HO7 N08 N2 N 0 1 N N N -26.966 18.853 -18.048 -3.279 -0.504 0.705 N08 HO7 13 HO7 S03 S1 S 0 1 N N N -25.919 17.671 -20.034 -4.545 1.161 -0.795 S03 HO7 14 HO7 BR1 BR1 BR 0 0 N N N -23.753 16.795 -11.432 4.366 0.529 0.156 BR1 HO7 15 HO7 H1 H1 H 0 1 N N N -25.141 15.537 -16.141 0.814 -2.911 -0.477 H1 HO7 16 HO7 H2 H2 H 0 1 N N N -26.055 18.374 -12.199 1.745 1.890 0.103 H2 HO7 17 HO7 H3 H3 H 0 1 N N N -25.968 20.707 -18.677 -3.931 0.435 2.452 H3 HO7 18 HO7 H4 H4 H 0 1 N N N -27.721 20.649 -19.065 -4.971 -0.877 1.870 H4 HO7 19 HO7 H5 H5 H 0 1 N N N -25.676 19.901 -20.888 -6.282 0.620 0.804 H5 HO7 20 HO7 H6 H6 H 0 1 N N N -27.373 19.323 -20.992 -5.232 1.947 1.391 H6 HO7 21 HO7 H7 H7 H 0 1 N N N -28.336 16.808 -16.164 -1.463 -2.410 -0.964 H7 HO7 22 HO7 H8 H8 H 0 1 N N N -26.901 19.314 -16.002 -2.530 -2.468 1.074 H8 HO7 23 HO7 H9 H9 H 0 1 N N N -28.543 19.033 -16.676 -1.479 -1.142 1.661 H9 HO7 24 HO7 H10 H10 H 0 1 N N N -23.728 15.337 -14.111 3.135 -2.130 -0.221 H10 HO7 25 HO7 H11 H11 H 0 1 N N N -27.464 18.548 -14.198 -0.575 1.108 -0.156 H11 HO7 26 # 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 HO7 C02 S03 SING N N 1 HO7 C02 C01 SING N N 2 HO7 S03 C04 SING N N 3 HO7 C01 N08 SING N N 4 HO7 C04 N08 SING N N 5 HO7 C04 N05 DOUB N N 6 HO7 N08 C07 SING N N 7 HO7 N05 C06 SING N N 8 HO7 C07 C06 SING N N 9 HO7 C06 C09 SING N N 10 HO7 C10 C09 DOUB Y N 11 HO7 C10 C11 SING Y N 12 HO7 C09 C14 SING Y N 13 HO7 C14 C13 DOUB Y N 14 HO7 C11 C12 DOUB Y N 15 HO7 C13 C12 SING Y N 16 HO7 C12 BR1 SING N N 17 HO7 C10 H1 SING N N 18 HO7 C13 H2 SING N N 19 HO7 C01 H3 SING N N 20 HO7 C01 H4 SING N N 21 HO7 C02 H5 SING N N 22 HO7 C02 H6 SING N N 23 HO7 C06 H7 SING N N 24 HO7 C07 H8 SING N N 25 HO7 C07 H9 SING N N 26 HO7 C11 H10 SING N N 27 HO7 C14 H11 SING N N 28 # 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 HO7 SMILES ACDLabs 12.01 "c3c(C2CN1CCSC1=N2)ccc(c3)Br" HO7 InChI InChI 1.03 "InChI=1S/C11H11BrN2S/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10/h1-4,10H,5-7H2/t10-/m1/s1" HO7 InChIKey InChI 1.03 HTHGAIADRJRJOY-SNVBAGLBSA-N HO7 SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)[C@H]2CN3CCSC3=N2" HO7 SMILES CACTVS 3.385 "Brc1ccc(cc1)[CH]2CN3CCSC3=N2" HO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1[C@H]2CN3CCSC3=N2)Br" HO7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2CN3CCSC3=N2)Br" # 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 HO7 "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole" HO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{S})-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][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 HO7 "Create component" 2018-07-16 RCSB HO7 "Initial release" 2019-02-13 RCSB #