data_AU8
# 
_chem_comp.id                                    AU8 
_chem_comp.name                                  "[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 Cl2 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2017-08-22 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        253.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AU8 
_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        5OTR 
_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 
AU8 C1  C1  C  0 1 Y N N -113.085 -175.197 308.153 2.708  0.022  0.294  C1  AU8 1  
AU8 C3  C2  C  0 1 Y N N -110.777 -174.512 308.209 0.642  1.214  0.068  C3  AU8 2  
AU8 C4  C3  C  0 1 Y N N -110.350 -175.771 308.642 -0.055 0.007  0.092  C4  AU8 3  
AU8 C5  C4  C  0 1 Y N N -111.349 -176.728 308.796 0.644  -1.193 0.222  C5  AU8 4  
AU8 C6  C5  C  0 1 Y N N -112.680 -176.468 308.538 2.022  -1.179 0.318  C6  AU8 5  
AU8 C8  C6  C  0 1 Y N N -108.448 -176.031 310.269 -2.316 0.562  0.986  C8  AU8 6  
AU8 C9  C7  C  0 1 Y N N -107.147 -176.408 310.572 -3.691 0.551  0.876  C9  AU8 7  
AU8 C10 C8  C  0 1 Y N N -106.288 -176.823 309.566 -4.295 -0.023 -0.228 C10 AU8 8  
AU8 C11 C9  C  0 1 Y N N -106.732 -176.850 308.252 -3.524 -0.589 -1.228 C11 AU8 9  
AU8 C12 C10 C  0 1 Y N N -108.032 -176.475 307.946 -2.148 -0.584 -1.129 C12 AU8 10 
AU8 CL1 CL1 CL 0 0 N N N -110.926 -178.300 309.373 -0.214 -2.701 0.252  CL1 AU8 11 
AU8 C   C11 C  0 1 N N N -114.557 -174.891 307.997 4.211  0.030  0.397  C   AU8 12 
AU8 N   N1  N  1 1 N N N -115.245 -175.744 307.027 4.795  -0.049 -0.948 N   AU8 13 
AU8 CL  CL2 CL 0 0 N N N -109.624 -173.238 307.990 -0.220 2.713  -0.093 CL  AU8 14 
AU8 C2  C12 C  0 1 Y N N -112.110 -174.224 307.972 2.020  1.215  0.169  C2  AU8 15 
AU8 C7  C13 C  0 1 Y N N -108.918 -176.074 308.952 -1.534 -0.002 -0.021 C7  AU8 16 
AU8 H1  H1  H  0 1 N N N -113.410 -177.258 308.636 2.566  -2.108 0.411  H1  AU8 17 
AU8 H2  H2  H  0 1 N N N -109.105 -175.700 311.060 -1.845 1.010  1.849  H2  AU8 18 
AU8 H3  H3  H  0 1 N N N -106.803 -176.378 311.595 -4.298 0.992  1.653  H3  AU8 19 
AU8 H4  H4  H  0 1 N N N -105.278 -177.124 309.804 -5.372 -0.030 -0.310 H4  AU8 20 
AU8 H5  H5  H  0 1 N N N -106.063 -177.164 307.464 -4.001 -1.037 -2.088 H5  AU8 21 
AU8 H6  H6  H  0 1 N N N -108.364 -176.493 306.919 -1.547 -1.026 -1.910 H6  AU8 22 
AU8 H7  H7  H  0 1 N N N -114.660 -173.845 307.672 4.537  0.951  0.881  H7  AU8 23 
AU8 H8  H8  H  0 1 N N N -115.042 -175.020 308.976 4.540  -0.826 0.987  H8  AU8 24 
AU8 H9  H9  H  0 1 N N N -116.209 -175.484 306.979 4.492  0.743  -1.494 H9  AU8 25 
AU8 H10 H10 H  0 1 N N N -114.824 -175.632 306.127 5.802  -0.044 -0.879 H10 AU8 26 
AU8 H11 H11 H  0 1 N N N -115.172 -176.700 307.312 4.494  -0.902 -1.396 H11 AU8 27 
AU8 H12 H12 H  0 1 N N N -112.394 -173.235 307.644 2.561  2.150  0.151  H12 AU8 28 
# 
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 
AU8 N   C   SING N N 1  
AU8 C12 C11 DOUB Y N 2  
AU8 C12 C7  SING Y N 3  
AU8 C2  C1  DOUB Y N 4  
AU8 C2  C3  SING Y N 5  
AU8 CL  C3  SING N N 6  
AU8 C   C1  SING N N 7  
AU8 C1  C6  SING Y N 8  
AU8 C3  C4  DOUB Y N 9  
AU8 C11 C10 SING Y N 10 
AU8 C6  C5  DOUB Y N 11 
AU8 C4  C5  SING Y N 12 
AU8 C4  C7  SING N N 13 
AU8 C5  CL1 SING N N 14 
AU8 C7  C8  DOUB Y N 15 
AU8 C10 C9  DOUB Y N 16 
AU8 C8  C9  SING Y N 17 
AU8 C6  H1  SING N N 18 
AU8 C8  H2  SING N N 19 
AU8 C9  H3  SING N N 20 
AU8 C10 H4  SING N N 21 
AU8 C11 H5  SING N N 22 
AU8 C12 H6  SING N N 23 
AU8 C   H7  SING N N 24 
AU8 C   H8  SING N N 25 
AU8 N   H9  SING N N 26 
AU8 N   H10 SING N N 27 
AU8 N   H11 SING N N 28 
AU8 C2  H12 SING N N 29 
# 
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 
AU8 InChI            InChI                1.03  "InChI=1S/C13H11Cl2N/c14-11-6-9(8-16)7-12(15)13(11)10-4-2-1-3-5-10/h1-7H,8,16H2/p+1" 
AU8 InChIKey         InChI                1.03  CVRVMSHFNIYTSS-UHFFFAOYSA-O                                                          
AU8 SMILES_CANONICAL CACTVS               3.385 "[NH3+]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2"                                                  
AU8 SMILES           CACTVS               3.385 "[NH3+]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2"                                                  
AU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(cc(cc2Cl)C[NH3+])Cl"                                                  
AU8 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(cc(cc2Cl)C[NH3+])Cl"                                                  
# 
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 
AU8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AU8 "Create component" 2017-08-22 EBI  
AU8 "Initial release"  2018-02-28 RCSB 
# 
