data_ZN7
# 
_chem_comp.id                                    ZN7 
_chem_comp.name                                  "DIETHYLLEAD DIBROMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 Br2 Pb" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-16 
_chem_comp.pdbx_modified_date                    2017-01-06 
_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                        425.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZN7 
_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        5U7C 
_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 
ZN7 C1  C1  C  0 1 N Y N -1.731 -17.011 33.118 -0.000 3.135  0.886  C1  ZN7 1  
ZN7 C2  C2  C  0 1 N Y N -0.751 -16.279 32.204 -0.000 1.886  1.769  C2  ZN7 2  
ZN7 PB1 PB1 PB 0 0 N N N -0.392 -17.343 30.384 -0.000 -0.000 0.435  PB1 ZN7 3  
ZN7 C3  C3  C  0 1 N Y N 1.288  -18.626 30.703 -0.000 -1.886 1.769  C3  ZN7 4  
ZN7 C4  C4  C  0 1 N Y N 1.506  -18.771 32.201 -0.000 -3.135 0.886  C4  ZN7 5  
ZN7 BR1 BR1 BR 0 0 N Y N -2.421 -17.946 30.027 -2.172 0.000  -1.101 BR1 ZN7 6  
ZN7 H1  H1  H  0 1 N N N -1.166 -15.290 31.960 0.890  1.886  2.398  H1  ZN7 7  
ZN7 H2  H2  H  0 1 N N N 0.204  -16.155 32.736 -0.890 1.886  2.398  H2  ZN7 8  
ZN7 H3  H3  H  0 1 N N N 1.091  -19.613 30.259 0.890  -1.886 2.398  H3  ZN7 9  
ZN7 H4  H4  H  0 1 N N N 2.183  -18.187 30.238 -0.890 -1.886 2.398  H4  ZN7 10 
ZN7 BR2 BR2 BR 0 0 N Y N 0.188  -16.669 28.923 2.172  0.000  -1.101 BR2 ZN7 11 
ZN7 H5  H5  H  0 1 N N N -1.882 -16.426 34.037 0.890  3.135  0.256  H5  ZN7 12 
ZN7 H6  H6  H  0 1 N N N -2.693 -17.135 32.600 -0.890 3.135  0.256  H6  ZN7 13 
ZN7 H7  H7  H  0 1 N N N -1.323 -18.000 33.375 -0.000 4.025  1.515  H7  ZN7 14 
ZN7 H8  H8  H  0 1 N N N 2.368  -19.429 32.385 -0.890 -3.135 0.256  H8  ZN7 15 
ZN7 H9  H9  H  0 1 N N N 1.700  -17.782 32.641 0.890  -3.135 0.256  H9  ZN7 16 
ZN7 H10 H10 H  0 1 N N N 0.607  -19.207 32.662 -0.000 -4.025 1.515  H10 ZN7 17 
# 
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 
ZN7 C1  C2  SING N N 1  
ZN7 C2  PB1 SING N N 2  
ZN7 C2  H1  SING N N 3  
ZN7 C2  H2  SING N N 4  
ZN7 PB1 C3  SING N N 5  
ZN7 PB1 BR1 SING N N 6  
ZN7 C3  C4  SING N N 7  
ZN7 C3  H3  SING N N 8  
ZN7 C3  H4  SING N N 9  
ZN7 PB1 BR2 SING N N 10 
ZN7 C1  H5  SING N N 11 
ZN7 C1  H6  SING N N 12 
ZN7 C1  H7  SING N N 13 
ZN7 C4  H8  SING N N 14 
ZN7 C4  H9  SING N N 15 
ZN7 C4  H10 SING N N 16 
# 
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 
ZN7 InChI            InChI                1.03  InChI=1S/2C2H5.2BrH.Pb/c2*1-2;;;/h2*1H2,2H3;2*1H;/q;;;;+2/p-2 
ZN7 InChIKey         InChI                1.03  NLGLCLGKFLUNCK-UHFFFAOYSA-L                                   
ZN7 SMILES_CANONICAL CACTVS               3.385 "CC[Pb](Br)(Br)CC"                                            
ZN7 SMILES           CACTVS               3.385 "CC[Pb](Br)(Br)CC"                                            
ZN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[Pb](CC)(Br)Br"                                            
ZN7 SMILES           "OpenEye OEToolkits" 1.7.6 "CC[Pb](CC)(Br)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 
ZN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis(bromanyl)-diethyl-plumbane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZN7 "Create component" 2008-09-05 RCSB 
ZN7 "Initial release"  2017-01-11 RCSB 
#