data_82S # _chem_comp.id 82S _chem_comp.name "(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 Br" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-20 _chem_comp.pdbx_modified_date 2019-12-11 _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 217.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 82S _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 5UAP _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 82S C2 C1 C 0 1 N N R 29.112 -22.020 25.570 0.269 0.794 -0.550 C2 82S 1 82S C3 C2 C 0 1 N N N 29.833 -21.067 24.606 -0.340 1.654 0.581 C3 82S 2 82S C4 C3 C 0 1 N N R 30.706 -20.215 25.525 -1.693 0.958 0.920 C4 82S 3 82S C5 C4 C 0 1 N N N 29.793 -19.289 26.328 -2.598 1.238 -0.319 C5 82S 4 82S C6 C5 C 0 1 N N N 29.068 -20.240 27.296 -1.989 0.378 -1.449 C6 82S 5 82S C7 C6 C 0 1 N N N 31.079 -21.218 26.571 -1.317 -0.545 0.671 C7 82S 6 82S C8 C7 C 0 1 N N N 31.803 -20.567 27.752 -2.546 -1.457 0.703 C8 82S 7 82S C9 C8 C 0 1 N N N 31.855 -22.399 25.983 -0.226 -1.030 1.627 C9 82S 8 82S C10 C9 C 0 1 N N N 29.538 -22.650 28.008 -0.252 -1.592 -1.496 C10 82S 9 82S BR1 BR1 BR 0 0 N N N 29.606 -23.891 25.189 1.992 0.033 0.014 BR1 82S 10 82S C1 C10 C 0 1 N N R 29.679 -21.583 26.912 -0.774 -0.341 -0.788 C1 82S 11 82S H1 H1 H 0 1 N N N 28.016 -21.943 25.514 0.395 1.389 -1.454 H1 82S 12 82S H2 H2 H 0 1 N N N 29.111 -20.442 24.060 0.315 1.655 1.452 H2 82S 13 82S H3 H3 H 0 1 N N N 30.450 -21.628 23.888 -0.513 2.672 0.233 H3 82S 14 82S H4 H4 H 0 1 N N N 31.550 -19.715 25.028 -2.125 1.203 1.891 H4 82S 15 82S H5 H5 H 0 1 N N N 30.381 -18.541 26.880 -3.624 0.930 -0.117 H5 82S 16 82S H6 H6 H 0 1 N N N 29.075 -18.778 25.669 -2.562 2.295 -0.584 H6 82S 17 82S H7 H7 H 0 1 N N N 29.281 -19.986 28.345 -2.716 -0.352 -1.804 H7 82S 18 82S H8 H8 H 0 1 N N N 27.981 -20.231 27.130 -1.656 1.012 -2.272 H8 82S 19 82S H9 H9 H 0 1 N N N 32.058 -21.336 28.495 -3.259 -1.133 -0.055 H9 82S 20 82S H10 H10 H 0 1 N N N 32.724 -20.082 27.395 -2.241 -2.484 0.500 H10 82S 21 82S H11 H11 H 0 1 N N N 31.147 -19.814 28.214 -3.012 -1.404 1.687 H11 82S 22 82S H12 H12 H 0 1 N N N 32.107 -23.108 26.785 -0.648 -1.164 2.623 H12 82S 23 82S H13 H13 H 0 1 N N N 31.236 -22.905 25.228 0.173 -1.980 1.271 H13 82S 24 82S H14 H14 H 0 1 N N N 32.780 -22.033 25.513 0.575 -0.292 1.668 H14 82S 25 82S H15 H15 H 0 1 N N N 29.966 -22.270 28.947 0.562 -2.026 -0.915 H15 82S 26 82S H16 H16 H 0 1 N N N 28.473 -22.883 28.158 -1.058 -2.319 -1.591 H16 82S 27 82S H17 H17 H 0 1 N N N 30.073 -23.561 27.703 0.113 -1.323 -2.487 H17 82S 28 # # 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 82S C3 C4 SING N N 1 82S C3 C2 SING N N 2 82S BR1 C2 SING N N 3 82S C4 C5 SING N N 4 82S C4 C7 SING N N 5 82S C2 C1 SING N N 6 82S C9 C7 SING N N 7 82S C5 C6 SING N N 8 82S C7 C1 SING N N 9 82S C7 C8 SING N N 10 82S C1 C6 SING N N 11 82S C1 C10 SING N N 12 82S C2 H1 SING N N 13 82S C3 H2 SING N N 14 82S C3 H3 SING N N 15 82S C4 H4 SING N N 16 82S C5 H5 SING N N 17 82S C5 H6 SING N N 18 82S C6 H7 SING N N 19 82S C6 H8 SING N N 20 82S C8 H9 SING N N 21 82S C8 H10 SING N N 22 82S C8 H11 SING N N 23 82S C9 H12 SING N N 24 82S C9 H13 SING N N 25 82S C9 H14 SING N N 26 82S C10 H15 SING N N 27 82S C10 H16 SING N N 28 82S C10 H17 SING N N 29 # # 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 82S SMILES ACDLabs 12.01 "C1(C2(CCC(C1)C2(C)C)C)Br" 82S InChI InChI 1.03 "InChI=1S/C10H17Br/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10+/m1/s1" 82S InChIKey InChI 1.03 OTOQMOVZIUGCQE-MRTMQBJTSA-N 82S SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Br)C2" 82S SMILES CACTVS 3.385 "CC1(C)[CH]2CC[C]1(C)[CH](Br)C2" 82S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]12CC[C@@H](C1(C)C)C[C@H]2Br" 82S SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C2CCC1(C(C2)Br)C)C" # # 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 82S "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane" 82S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{R},4~{R})-2-bromanyl-1,7,7-trimethyl-bicyclo[2.2.1]heptane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 82S "Create component" 2016-12-20 RCSB 82S "Modify atom id" 2017-04-05 RCSB 82S "Initial release" 2017-04-12 RCSB 82S "Other modification" 2019-12-11 RCSB ##