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 
# 
