data_ZBR
# 
_chem_comp.id                                    ZBR 
_chem_comp.name                                  "1,3,5-tris(bromomethyl)benzene" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 Br3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-16 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        356.880 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZBR 
_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        3QN7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ZBR C1  C1  C  0 1 Y N N N N N -44.811 20.230 -0.593 -1.390 0.005  -0.382 C1  ZBR 1  
ZBR C2  C2  C  0 1 Y N N N N N -45.102 21.106 0.459  -0.808 -1.193 -0.015 C2  ZBR 2  
ZBR C3  C3  C  0 1 Y N N N N N -45.266 20.601 1.761  0.364  -1.197 0.718  C3  ZBR 3  
ZBR C4  C4  C  0 1 Y N N N N N -45.137 19.232 1.992  0.953  -0.002 1.085  C4  ZBR 4  
ZBR C5  C5  C  0 1 Y N N N N N -44.845 18.358 0.932  0.371  1.197  0.718  C5  ZBR 5  
ZBR C6  C6  C  0 1 Y N N N N N -44.678 18.863 -0.358 -0.801 1.201  -0.015 C6  ZBR 6  
ZBR C7  C7  C  0 1 N N N N N N -44.621 20.763 -2.034 -2.664 0.009  -1.186 C7  ZBR 7  
ZBR C8  C8  C  0 1 N N N N N N -45.566 21.528 2.956  0.998  -2.504 1.119  C8  ZBR 8  
ZBR C9  C9  C  0 1 N N N N N N -44.732 16.982 1.151  1.014  2.501  1.118  C9  ZBR 9  
ZBR BR1 BR1 BR 0 0 N Y N N N N -47.240 22.100 3.280  2.257  -3.076 -0.278 BR1 ZBR 10 
ZBR BR2 BR2 BR 0 0 N Y N N N N -42.888 20.498 -2.462 -4.208 0.009  0.031  BR2 ZBR 11 
ZBR BR3 BR3 BR 0 0 N Y N N N N -43.752 17.083 2.574  2.278  3.064  -0.278 BR3 ZBR 12 
ZBR H2  H2  H  0 1 N N N N N N -45.200 22.165 0.272  -1.269 -2.127 -0.301 H2  ZBR 13 
ZBR H4  H4  H  0 1 N N N N N N -45.262 18.842 2.991  1.868  -0.004 1.658  H4  ZBR 14 
ZBR H6  H6  H  0 1 N N N N N N -44.446 18.195 -1.174 -1.256 2.138  -0.301 H6  ZBR 15 
ZBR H7  H7  H  0 1 N N N N N N -45.276 20.221 -2.733 -2.696 0.901  -1.813 H7  ZBR 16 
ZBR H7A H7A H  0 1 N N N N N N -44.868 21.834 -2.082 -2.699 -0.879 -1.817 H7A ZBR 17 
ZBR H8  H8  H  0 1 N N N N N N -45.260 20.970 3.853  1.533  -2.375 2.059  H8  ZBR 18 
ZBR H8A H8A H  0 1 N N N N N N -44.965 22.435 2.791  0.224  -3.261 1.242  H8A ZBR 19 
ZBR H9  H9  H  0 1 N N N N N N -45.695 16.474 1.307  0.244  3.263  1.240  H9  ZBR 20 
ZBR H9A H9A H  0 1 N N N N N N -44.260 16.435 0.322  1.547  2.369  2.059  H9A ZBR 21 
# 
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 
ZBR C1 C2  DOUB Y N 1  
ZBR C1 C6  SING Y N 2  
ZBR C1 C7  SING N N 3  
ZBR C2 C3  SING Y N 4  
ZBR C3 C4  DOUB Y N 5  
ZBR C3 C8  SING N N 6  
ZBR C4 C5  SING Y N 7  
ZBR C5 C6  DOUB Y N 8  
ZBR C5 C9  SING N N 9  
ZBR C7 BR2 SING N N 10 
ZBR C8 BR1 SING N N 11 
ZBR C9 BR3 SING N N 12 
ZBR C2 H2  SING N N 13 
ZBR C4 H4  SING N N 14 
ZBR C6 H6  SING N N 15 
ZBR C7 H7  SING N N 16 
ZBR C7 H7A SING N N 17 
ZBR C8 H8  SING N N 18 
ZBR C8 H8A SING N N 19 
ZBR C9 H9  SING N N 20 
ZBR C9 H9A SING N N 21 
# 
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 
ZBR SMILES           ACDLabs              12.01 "BrCc1cc(cc(c1)CBr)CBr"                                      
ZBR InChI            InChI                1.03  "InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2" 
ZBR InChIKey         InChI                1.03  GHITVUOBZBZMND-UHFFFAOYSA-N                                  
ZBR SMILES_CANONICAL CACTVS               3.370 "BrCc1cc(CBr)cc(CBr)c1"                                      
ZBR SMILES           CACTVS               3.370 "BrCc1cc(CBr)cc(CBr)c1"                                      
ZBR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1c(cc(cc1CBr)CBr)CBr"                                      
ZBR SMILES           "OpenEye OEToolkits" 1.7.2 "c1c(cc(cc1CBr)CBr)CBr"                                      
# 
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 
ZBR "SYSTEMATIC NAME" ACDLabs              12.01 "1,3,5-tris(bromomethyl)benzene" 
ZBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1,3,5-tris(bromomethyl)benzene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZBR "Create component"         2011-02-16 PDBJ 
ZBR "Modify aromatic_flag"     2011-06-04 RCSB 
ZBR "Modify descriptor"        2011-06-04 RCSB 
ZBR "Modify leaving atom flag" 2011-10-12 PDBJ 
ZBR "Modify atom id"           2011-10-12 PDBJ 
ZBR "Modify PCM"               2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 ZBR CYS None Crosslinker "Amino-acid side chain" "Any position" C7 SG ? ? 
2 ZBR CYS None Crosslinker "Amino-acid side chain" "Any position" C8 SG ? ? 
3 ZBR CYS None Crosslinker "Amino-acid side chain" "Any position" C9 SG ? ? 
# 
