data_85D # _chem_comp.id 85D _chem_comp.name "(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 Br" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-05 _chem_comp.pdbx_modified_date 2017-04-07 _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 215.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 85D _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 5UEC _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 85D C4 C1 C 0 1 N N N 29.113 -24.120 10.790 1.838 1.756 -0.770 C4 85D 1 85D C5 C2 C 0 1 N N R 28.963 -22.603 10.811 2.442 0.367 -1.020 C5 85D 2 85D C6 C3 C 0 1 N N N 30.284 -21.986 11.226 2.510 -0.444 0.290 C6 85D 3 85D C7 C4 C 0 1 N N N 29.269 -22.060 9.422 1.395 -0.666 -1.470 C7 85D 4 85D C8 C5 C 0 1 N N N 31.070 -22.847 12.217 2.759 0.409 1.536 C8 85D 5 85D C9 C6 C 0 1 N N N 30.147 -20.513 11.631 3.423 -1.670 0.212 C9 85D 6 85D C10 C7 C 0 1 N N N 32.308 -23.798 8.978 -1.138 0.250 1.156 C10 85D 7 85D C3 C8 C 0 1 N N N 30.297 -24.472 10.139 0.543 1.618 -0.007 C3 85D 8 85D BR1 BR1 BR 0 0 N N N 32.099 -23.498 7.069 -2.593 -0.201 -0.086 BR1 85D 9 85D C2 C9 C 0 1 N N N 31.124 -23.476 9.631 0.144 0.430 0.385 C2 85D 10 85D C1 C10 C 0 1 N N S 30.740 -22.157 9.792 1.025 -0.756 0.031 C1 85D 11 85D H1 H1 H 0 1 N N N 28.259 -24.564 10.258 2.538 2.357 -0.190 H1 85D 12 85D H2 H2 H 0 1 N N N 29.138 -24.498 11.823 1.645 2.245 -1.725 H2 85D 13 85D H3 H3 H 0 1 N N N 28.061 -22.209 11.302 3.366 0.386 -1.598 H3 85D 14 85D H4 H4 H 0 1 N N N 28.907 -21.038 9.238 0.605 -0.251 -2.096 H4 85D 15 85D H5 H5 H 0 1 N N N 28.959 -22.714 8.594 1.825 -1.583 -1.874 H5 85D 16 85D H6 H6 H 0 1 N N N 30.690 -22.675 13.235 1.952 1.134 1.646 H6 85D 17 85D H7 H7 H 0 1 N N N 30.950 -23.909 11.955 2.794 -0.233 2.415 H7 85D 18 85D H8 H8 H 0 1 N N N 32.135 -22.576 12.173 3.708 0.935 1.432 H8 85D 19 85D H9 H9 H 0 1 N N N 29.815 -20.449 12.678 4.438 -1.352 -0.024 H9 85D 20 85D H10 H10 H 0 1 N N N 31.120 -20.012 11.524 3.418 -2.188 1.171 H10 85D 21 85D H11 H11 H 0 1 N N N 29.408 -20.021 10.981 3.062 -2.343 -0.566 H11 85D 22 85D H12 H12 H 0 1 N N N 32.550 -24.856 9.158 -1.381 1.175 1.679 H12 85D 23 85D H13 H13 H 0 1 N N N 33.122 -23.165 9.361 -1.016 -0.556 1.881 H13 85D 24 85D H14 H14 H 0 1 N N N 30.569 -25.512 10.031 -0.052 2.492 0.216 H14 85D 25 85D H15 H15 H 0 1 N N N 31.390 -21.364 9.394 0.657 -1.720 0.381 H15 85D 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 85D BR1 C10 SING N N 1 85D C10 C2 SING N N 2 85D C7 C1 SING N N 3 85D C7 C5 SING N N 4 85D C2 C1 SING N N 5 85D C2 C3 DOUB N N 6 85D C1 C6 SING N N 7 85D C3 C4 SING N N 8 85D C4 C5 SING N N 9 85D C5 C6 SING N N 10 85D C6 C9 SING N N 11 85D C6 C8 SING N N 12 85D C4 H1 SING N N 13 85D C4 H2 SING N N 14 85D C5 H3 SING N N 15 85D C7 H4 SING N N 16 85D C7 H5 SING N N 17 85D C8 H6 SING N N 18 85D C8 H7 SING N N 19 85D C8 H8 SING N N 20 85D C9 H9 SING N N 21 85D C9 H10 SING N N 22 85D C9 H11 SING N N 23 85D C10 H12 SING N N 24 85D C10 H13 SING N N 25 85D C3 H14 SING N N 26 85D C1 H15 SING N N 27 # 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 85D SMILES ACDLabs 12.01 "C2C1C(C)(C)C(C1)C(CBr)=C2" 85D InChI InChI 1.03 "InChI=1S/C10H15Br/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m1/s1" 85D InChIKey InChI 1.03 SNAIDRDMHGKCAX-RKDXNWHRSA-N 85D SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@@H]2CC=C(CBr)[C@H]1C2" 85D SMILES CACTVS 3.385 "CC1(C)[CH]2CC=C(CBr)[CH]1C2" 85D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1([C@@H]2CC=C([C@H]1C2)CBr)C" 85D SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C2CC=C(C1C2)CBr)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 85D "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene" 85D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},5~{R})-2-(bromomethyl)-6,6-dimethyl-bicyclo[3.1.1]hept-2-ene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 85D "Create component" 2017-01-05 RCSB 85D "Initial release" 2017-04-12 RCSB #