data_Y8I
# 
_chem_comp.id                                    Y8I 
_chem_comp.name                                  "2,4-bis(bromanyl)phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 Br2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-31 
_chem_comp.pdbx_modified_date                    2017-07-07 
_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                        251.903 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y8I 
_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        5M92 
_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 
Y8I BR1 BR1 BR 0 0 N N N -3.755 -16.647 -29.699 3.033  0.460  -0.004 BR1 Y8I 1  
Y8I C02 C1  C  0 1 Y N N -4.745 -15.325 -30.804 1.327  -0.355 0.004  C02 Y8I 2  
Y8I C03 C2  C  0 1 Y N N -5.888 -14.674 -30.288 0.187  0.429  0.001  C03 Y8I 3  
Y8I C04 C3  C  0 1 Y N N -6.566 -13.735 -31.095 -1.061 -0.164 0.007  C04 Y8I 4  
Y8I BR5 BR2 BR 0 0 N N N -8.133 -12.831 -30.407 -2.619 0.908  0.002  BR5 Y8I 5  
Y8I C06 C4  C  0 1 Y N N -6.098 -13.477 -32.356 -1.170 -1.548 0.017  C06 Y8I 6  
Y8I O07 O1  O  0 1 N N N -6.839 -12.493 -33.141 -2.397 -2.134 0.022  O07 Y8I 7  
Y8I C08 C5  C  0 1 Y N N -4.986 -14.079 -32.907 -0.026 -2.332 0.020  C08 Y8I 8  
Y8I C09 C6  C  0 1 Y N N -4.284 -15.034 -32.118 1.220  -1.734 0.009  C09 Y8I 9  
Y8I H1  H1  H  0 1 N N N -6.238 -14.892 -29.290 0.272  1.506  -0.007 H1  Y8I 10 
Y8I H2  H2  H  0 1 N N N -7.573 -12.169 -32.632 -2.753 -2.310 -0.859 H2  Y8I 11 
Y8I H3  H3  H  0 1 N N N -4.658 -13.834 -33.906 -0.108 -3.408 0.027  H3  Y8I 12 
Y8I H4  H4  H  0 1 N N N -3.411 -15.532 -32.513 2.111  -2.344 0.011  H4  Y8I 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 
Y8I O07 C06 SING N N 1  
Y8I C08 C06 DOUB Y N 2  
Y8I C08 C09 SING Y N 3  
Y8I C06 C04 SING Y N 4  
Y8I C09 C02 DOUB Y N 5  
Y8I C04 BR5 SING N N 6  
Y8I C04 C03 DOUB Y N 7  
Y8I C02 C03 SING Y N 8  
Y8I C02 BR1 SING N N 9  
Y8I C03 H1  SING N N 10 
Y8I O07 H2  SING N N 11 
Y8I C08 H3  SING N N 12 
Y8I C09 H4  SING N N 13 
# 
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 
Y8I InChI            InChI                1.03  "InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" 
Y8I InChIKey         InChI                1.03  FAXWFCTVSHEODL-UHFFFAOYSA-N                      
Y8I SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(Br)cc1Br"                                
Y8I SMILES           CACTVS               3.385 "Oc1ccc(Br)cc1Br"                                
Y8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1Br)Br)O"                              
Y8I SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1Br)Br)O"                              
# 
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 
Y8I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,4-bis(bromanyl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y8I "Create component" 2016-10-31 EBI  
Y8I "Initial release"  2017-07-12 RCSB 
# 
