data_PBM
# 
_chem_comp.id                                    PBM 
_chem_comp.name                                  "TRIMETHYL LEAD ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C3 H9 Pb" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        252.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1TIF 
_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 
PBM PB  PB  PB 1 0 N N N 9.541  -17.077 13.425 ? ? ? PB  PBM 1  
PBM C1  C1  C  0 1 N N N 10.468 -16.529 15.323 ? ? ? C1  PBM 2  
PBM C2  C2  C  0 1 N N N 7.743  -18.366 13.406 ? ? ? C2  PBM 3  
PBM C3  C3  C  0 1 N N N 10.488 -16.428 11.559 ? ? ? C3  PBM 4  
PBM H11 1H1 H  0 1 N N N 11.374 -15.879 15.332 ? ? ? H11 PBM 5  
PBM H12 2H1 H  0 1 N N N 9.691  -16.061 15.973 ? ? ? H12 PBM 6  
PBM H13 3H1 H  0 1 N N N 10.697 -17.463 15.886 ? ? ? H13 PBM 7  
PBM H21 1H2 H  0 1 N N N 7.269  -18.646 12.436 ? ? ? H21 PBM 8  
PBM H22 2H2 H  0 1 N N N 7.972  -19.300 13.969 ? ? ? H22 PBM 9  
PBM H23 3H2 H  0 1 N N N 6.966  -17.898 14.056 ? ? ? H23 PBM 10 
PBM H31 1H3 H  0 1 N N N 10.014 -16.708 10.589 ? ? ? H31 PBM 11 
PBM H32 2H3 H  0 1 N N N 10.620 -15.321 11.588 ? ? ? H32 PBM 12 
PBM H33 3H3 H  0 1 N N N 11.548 -16.773 11.554 ? ? ? H33 PBM 13 
# 
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 
PBM PB C1  SING N N 1  
PBM PB C2  SING N N 2  
PBM PB C3  SING N N 3  
PBM C1 H11 SING N N 4  
PBM C1 H12 SING N N 5  
PBM C1 H13 SING N N 6  
PBM C2 H21 SING N N 7  
PBM C2 H22 SING N N 8  
PBM C2 H23 SING N N 9  
PBM C3 H31 SING N N 10 
PBM C3 H32 SING N N 11 
PBM C3 H33 SING N N 12 
# 
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 
PBM SMILES           ACDLabs              10.04 [Pb+](C)(C)C                                               
PBM InChI            InChI                1.02b InChI=1/3CH3.Pb/h3*1H3;/q;;;+1/rC3H9Pb/c1-4(2)3/h1-3H3/q+1 
PBM InChIKey         InChI                1.02b SNBFOEGVGALPSE-DFCISTLRAG                                  
PBM SMILES_CANONICAL CACTVS               3.341 C[Pb+](C)C                                                 
PBM SMILES           CACTVS               3.341 C[Pb+](C)C                                                 
PBM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[Pb+](C)C                                                 
PBM SMILES           "OpenEye OEToolkits" 1.5.0 C[Pb+](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 
PBM "SYSTEMATIC NAME" ACDLabs              10.04 trimethylplumbanylium 
PBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trimethyllead         
# 
