data_BR7 # _chem_comp.id BR7 _chem_comp.name Bromomemantine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 Br N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-01 _chem_comp.pdbx_modified_date 2014-09-19 _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 258.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BR7 _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 4TWF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BR7 C01 C1 C 0 1 N N N -132.508 -42.088 -71.503 1.920 -1.522 -2.456 C01 BR7 1 BR7 C02 C2 C 0 1 N N R -131.468 -42.346 -70.463 1.410 -0.765 -1.228 C02 BR7 2 BR7 C03 C3 C 0 1 N N N -131.896 -41.841 -69.139 1.921 -1.449 0.042 C03 BR7 3 BR7 C04 C4 C 0 1 N N S -130.863 -42.079 -68.066 1.411 -0.692 1.270 C04 BR7 4 BR7 C05 C5 C 0 1 N N N -131.327 -41.604 -66.734 1.921 -1.377 2.539 C05 BR7 5 BR7 C06 C6 C 0 1 N N N -130.400 -43.504 -67.994 1.921 0.750 1.228 C06 BR7 6 BR7 C07 C7 C 0 1 N N N -129.984 -44.019 -69.339 1.411 1.434 -0.042 C07 BR7 7 BR7 N N1 N 0 1 N N N -129.620 -45.404 -69.232 1.900 2.819 -0.082 N BR7 8 BR7 C08 C8 C 0 1 N N N -131.088 -43.790 -70.421 1.920 0.677 -1.270 C08 BR7 9 BR7 C09 C9 C 0 1 N N N -128.817 -43.157 -69.746 -0.119 1.435 -0.042 C09 BR7 10 BR7 C10 C10 C 0 1 N N N -129.129 -41.809 -69.795 -0.629 -0.007 0.000 C10 BR7 11 BR7 BR BR1 BR 0 0 N N N -127.602 -40.671 -70.215 -2.595 -0.007 0.001 BR BR7 12 BR7 C11 C11 C 0 1 N N N -130.238 -41.599 -70.799 -0.120 -0.765 -1.228 C11 BR7 13 BR7 C C12 C 0 1 N N N -129.674 -41.282 -68.506 -0.119 -0.692 1.270 C BR7 14 BR7 H1 H1 H 0 1 N N N -133.423 -42.644 -71.253 3.010 -1.522 -2.456 H1 BR7 15 BR7 H2 H2 H 0 1 N N N -132.731 -41.012 -71.539 1.557 -2.549 -2.426 H2 BR7 16 BR7 H3 H3 H 0 1 N N N -132.135 -42.418 -72.484 1.557 -1.034 -3.360 H3 BR7 17 BR7 H4 H4 H 0 1 N N N -132.080 -40.759 -69.217 1.557 -2.477 0.072 H4 BR7 18 BR7 H5 H5 H 0 1 N N N -132.827 -42.352 -68.851 3.010 -1.449 0.041 H5 BR7 19 BR7 H6 H6 H 0 1 N N N -130.546 -41.796 -65.983 3.011 -1.377 2.539 H6 BR7 20 BR7 H7 H7 H 0 1 N N N -131.533 -40.524 -66.781 1.558 -0.837 3.414 H7 BR7 21 BR7 H8 H8 H 0 1 N N N -132.245 -42.140 -66.453 1.558 -2.404 2.569 H8 BR7 22 BR7 H9 H9 H 0 1 N N N -131.222 -44.127 -67.612 1.558 1.289 2.102 H9 BR7 23 BR7 H10 H10 H 0 1 N N N -129.543 -43.566 -67.307 3.011 0.750 1.227 H10 BR7 24 BR7 H12 H12 H 0 1 N N N -128.914 -45.510 -68.532 1.577 3.293 -0.912 H12 BR7 25 BR7 H13 H13 H 0 1 N N N -130.424 -45.941 -68.978 1.631 3.322 0.750 H13 BR7 26 BR7 H14 H14 H 0 1 N N N -131.974 -44.393 -70.172 3.010 0.677 -1.270 H14 BR7 27 BR7 H15 H15 H 0 1 N N N -130.703 -44.094 -71.405 1.557 1.165 -2.174 H15 BR7 28 BR7 H16 H16 H 0 1 N N N -128.478 -43.474 -70.743 -0.483 1.974 0.833 H16 BR7 29 BR7 H17 H17 H 0 1 N N N -128.004 -43.302 -69.019 -0.483 1.922 -0.946 H17 BR7 30 BR7 H18 H18 H 0 1 N N N -129.885 -41.931 -71.786 -0.483 -0.277 -2.132 H18 BR7 31 BR7 H19 H19 H 0 1 N N N -130.478 -40.526 -70.837 -0.483 -1.792 -1.198 H19 BR7 32 BR7 H20 H20 H 0 1 N N N -128.894 -41.342 -67.733 -0.483 -1.719 1.300 H20 BR7 33 BR7 H21 H21 H 0 1 N N N -129.974 -40.233 -68.643 -0.482 -0.153 2.145 H21 BR7 34 # 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 BR7 C01 C02 SING N N 1 BR7 C11 C02 SING N N 2 BR7 C11 C10 SING N N 3 BR7 C02 C08 SING N N 4 BR7 C02 C03 SING N N 5 BR7 C08 C07 SING N N 6 BR7 BR C10 SING N N 7 BR7 C10 C09 SING N N 8 BR7 C10 C SING N N 9 BR7 C09 C07 SING N N 10 BR7 C07 N SING N N 11 BR7 C07 C06 SING N N 12 BR7 C03 C04 SING N N 13 BR7 C C04 SING N N 14 BR7 C04 C06 SING N N 15 BR7 C04 C05 SING N N 16 BR7 C01 H1 SING N N 17 BR7 C01 H2 SING N N 18 BR7 C01 H3 SING N N 19 BR7 C03 H4 SING N N 20 BR7 C03 H5 SING N N 21 BR7 C05 H6 SING N N 22 BR7 C05 H7 SING N N 23 BR7 C05 H8 SING N N 24 BR7 C06 H9 SING N N 25 BR7 C06 H10 SING N N 26 BR7 N H12 SING N N 27 BR7 N H13 SING N N 28 BR7 C08 H14 SING N N 29 BR7 C08 H15 SING N N 30 BR7 C09 H16 SING N N 31 BR7 C09 H17 SING N N 32 BR7 C11 H18 SING N N 33 BR7 C11 H19 SING N N 34 BR7 C H20 SING N N 35 BR7 C H21 SING N N 36 # 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 BR7 SMILES ACDLabs 12.01 "BrC13CC2(CC(N)(CC(C1)(C)C2)C3)C" BR7 InChI InChI 1.03 "InChI=1S/C12H20BrN/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h3-8,14H2,1-2H3/t9-,10+,11+,12-" BR7 InChIKey InChI 1.03 UKCUZUGMIJFTKF-IWDIQUIJSA-N BR7 SMILES_CANONICAL CACTVS 3.385 "C[C@@]12C[C@@]3(C)CC(N)(C1)CC(Br)(C2)C3" BR7 SMILES CACTVS 3.385 "C[C]12C[C]3(C)CC(N)(C1)CC(Br)(C2)C3" BR7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@]12C[C@]3(CC(C1)(CC(C2)(C3)Br)N)C" BR7 SMILES "OpenEye OEToolkits" 1.9.2 "CC12CC3(CC(C1)(CC(C2)(C3)Br)N)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 BR7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1r,3s,5R,7S)-3-bromo-5,7-dimethyltricyclo[3.3.1.1~3,7~]decan-1-amine" BR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5R,7S)-3-bromanyl-5,7-dimethyl-adamantan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BR7 "Create component" 2014-07-01 EBI BR7 "Modify descriptor" 2014-09-05 RCSB BR7 "Initial release" 2014-09-24 RCSB #