data_4QT
# 
_chem_comp.id                                    4QT 
_chem_comp.name                                  "5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 Br3 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-05-13 
_chem_comp.pdbx_modified_date                    2016-04-22 
_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                        393.812 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        4ZMS 
_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 
4QT CAI C1  C  0 1 Y N N 25.399 1.209  26.771 -0.000 -1.531 -0.001 CAI 4QT 1  
4QT CAJ C2  C  0 1 Y N N 24.992 0.556  25.557 -1.199 -0.836 -0.090 CAJ 4QT 2  
4QT CAK C3  C  0 1 Y N N 26.356 2.203  26.699 1.199  -0.837 0.090  CAK 4QT 3  
4QT CAL C4  C  0 1 Y N N 26.584 1.942  24.310 0.000  1.244  0.000  CAL 4QT 4  
4QT CAM C5  C  0 1 Y N N 25.669 0.906  24.343 -1.198 0.551  -0.090 CAM 4QT 5  
4QT CAN C6  C  0 1 Y N N 26.970 2.578  25.496 1.199  0.550  0.090  CAN 4QT 6  
4QT NAA N1  N  0 1 N N N 24.931 0.964  28.012 -0.001 -2.929 0.005  NAA 4QT 7  
4QT OAB O1  O  0 1 N N N 24.547 -0.205 22.428 -2.989 1.530  1.121  OAB 4QT 8  
4QT OAC O2  O  0 1 N N N 28.427 3.966  24.342 2.989  1.529  -1.121 OAC 4QT 9  
4QT OAG O3  O  0 1 N N N 25.510 0.565  23.011 -2.372 1.231  -0.178 OAG 4QT 10 
4QT OAH O4  O  0 1 N N N 27.897 3.589  25.554 2.372  1.230  0.178  OAH 4QT 11 
4QT BRD BR1 BR 0 0 N N N 23.680 -0.863 25.552 -2.833 -1.781 -0.214 BRD 4QT 12 
4QT BRE BR2 BR 0 0 N N N 26.794 3.023  28.365 2.832  -1.782 0.213  BRE 4QT 13 
4QT BRF BR3 BR 0 0 N N N 27.221 2.249  22.524 0.001  3.135  0.000  BRF 4QT 14 
4QT HAD H1  H  0 1 N N N 25.391 1.564  28.667 -0.839 -3.414 -0.054 HAD 4QT 15 
4QT HAC H2  H  0 1 N N N 23.946 1.136  28.037 0.837  -3.414 0.068  HAC 4QT 16 
4QT HAA H3  H  0 1 N N N 24.705 -0.257 21.493 -3.823 2.014  1.058  HAA 4QT 17 
4QT HAB H4  H  0 1 N N N 29.055 4.666  24.475 3.824  2.013  -1.059 HAB 4QT 18 
# 
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 
4QT CAI CAJ DOUB Y N 1  
4QT CAI CAK SING Y N 2  
4QT CAI NAA SING N N 3  
4QT CAJ CAM SING Y N 4  
4QT CAJ BRD SING N N 5  
4QT CAK CAN DOUB Y N 6  
4QT CAK BRE SING N N 7  
4QT CAL CAM DOUB Y N 8  
4QT CAL CAN SING Y N 9  
4QT CAL BRF SING N N 10 
4QT CAM OAG SING N N 11 
4QT CAN OAH SING N N 12 
4QT OAB OAG SING N N 13 
4QT OAC OAH SING N N 14 
4QT NAA HAD SING N N 15 
4QT NAA HAC SING N N 16 
4QT OAB HAA SING N N 17 
4QT OAC HAB SING N N 18 
# 
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 
4QT SMILES           ACDLabs              12.01 "c1(c(c(c(c(c1Br)OO)Br)OO)Br)N"                                        
4QT InChI            InChI                1.03  "InChI=1S/C6H4Br3NO4/c7-1-4(10)2(8)6(14-12)3(9)5(1)13-11/h11-12H,10H2" 
4QT InChIKey         InChI                1.03  LZZXDGTUENOCKF-UHFFFAOYSA-N                                            
4QT SMILES_CANONICAL CACTVS               3.385 "Nc1c(Br)c(OO)c(Br)c(OO)c1Br"                                          
4QT SMILES           CACTVS               3.385 "Nc1c(Br)c(OO)c(Br)c(OO)c1Br"                                          
4QT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1(c(c(c(c(c1Br)OO)Br)OO)Br)N"                                        
4QT SMILES           "OpenEye OEToolkits" 1.9.2 "c1(c(c(c(c(c1Br)OO)Br)OO)Br)N"                                        
# 
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 
4QT "SYSTEMATIC NAME" ACDLabs              12.01 "5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide" 
4QT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4,6-tris(bromanyl)-3,5-bis(dioxidanyl)aniline"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4QT "Create component" 2015-05-13 RCSB 
4QT "Initial release"  2016-04-27 RCSB 
#