data_8OE
# 
_chem_comp.id                                    8OE 
_chem_comp.name                                  "4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 Cl2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-14 
_chem_comp.pdbx_modified_date                    2017-07-14 
_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                        255.100 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8OE 
_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        5N5W 
_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 
8OE C02  C1  C  0 1 Y N N 2.721 -25.826 -21.078 -4.289 -0.688 0.041  C02  8OE 1  
8OE C03  C2  C  0 1 Y N N 1.400 -25.518 -20.826 -3.528 -0.582 1.198  C03  8OE 2  
8OE C04  C3  C  0 1 Y N N 1.093 -24.394 -20.081 -2.309 0.067  1.166  C04  8OE 3  
8OE C05  C4  C  0 1 Y N N 2.097 -23.586 -19.577 -1.845 0.613  -0.022 C05  8OE 4  
8OE C06  C5  C  0 1 Y N N 3.425 -23.888 -19.836 -2.605 0.508  -1.178 C06  8OE 5  
8OE C07  C6  C  0 1 Y N N 3.734 -25.014 -20.583 -3.823 -0.141 -1.148 C07  8OE 6  
8OE C09  C7  C  0 1 Y N N 1.817 -22.619 -17.463 0.480  0.496  -0.053 C09  8OE 7  
8OE C11  C8  C  0 1 Y N N 2.120 -23.946 -15.618 1.452  -1.596 -0.120 C11  8OE 8  
8OE C12  C9  C  0 1 Y N N 1.975 -22.853 -14.784 2.720  -1.053 -0.044 C12  8OE 9  
8OE C14  C10 C  0 1 Y N N 1.744 -21.599 -15.311 2.865  0.327  0.030  C14  8OE 10 
8OE C15  C11 C  0 1 Y N N 1.668 -21.494 -16.683 1.724  1.112  0.025  C15  8OE 11 
8OE N01  N1  N  0 1 N N N 3.035 -27.011 -21.858 -5.521 -1.350 0.072  N01  8OE 12 
8OE N10  N2  N  0 1 Y N N 2.032 -23.796 -16.931 0.384  -0.821 -0.122 N10  8OE 13 
8OE O08  O1  O  0 1 N N N 1.731 -22.451 -18.844 -0.646 1.253  -0.053 O08  8OE 14 
8OE CL1  CL1 CL 0 0 N N N 2.102 -23.060 -13.022 4.117  -2.083 -0.040 CL1  8OE 15 
8OE CL2  CL2 CL 0 0 N N N 1.371 -19.924 -17.445 1.846  2.841  0.115  CL2  8OE 16 
8OE H031 H1  H  0 0 N N N 0.612 -26.150 -21.208 -3.889 -1.007 2.123  H031 8OE 17 
8OE H041 H2  H  0 0 N N N 0.060 -24.144 -19.891 -1.718 0.150  2.066  H041 8OE 18 
8OE H061 H3  H  0 0 N N N 4.212 -23.252 -19.459 -2.243 0.934  -2.102 H061 8OE 19 
8OE H071 H4  H  0 0 N N N 4.766 -25.261 -20.781 -4.414 -0.224 -2.048 H071 8OE 20 
8OE H111 H5  H  0 0 N N N 2.305 -24.924 -15.198 1.334  -2.668 -0.177 H111 8OE 21 
8OE H141 H6  H  0 0 N N N 1.627 -20.735 -14.674 3.845  0.777  0.091  H141 8OE 22 
8OE H012 H7  H  0 0 N N N 4.027 -27.095 -21.952 -5.844 -1.736 0.901  H012 8OE 23 
8OE H011 H8  H  0 0 N N N 2.674 -27.820 -21.394 -6.052 -1.424 -0.737 H011 8OE 24 
# 
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 
8OE N01 C02  SING N N 1  
8OE C02 C03  DOUB Y N 2  
8OE C02 C07  SING Y N 3  
8OE C03 C04  SING Y N 4  
8OE C07 C06  DOUB Y N 5  
8OE C04 C05  DOUB Y N 6  
8OE C06 C05  SING Y N 7  
8OE C05 O08  SING N N 8  
8OE O08 C09  SING N N 9  
8OE C09 N10  DOUB Y N 10 
8OE C09 C15  SING Y N 11 
8OE CL2 C15  SING N N 12 
8OE N10 C11  SING Y N 13 
8OE C15 C14  DOUB Y N 14 
8OE C11 C12  DOUB Y N 15 
8OE C14 C12  SING Y N 16 
8OE C12 CL1  SING N N 17 
8OE C03 H031 SING N N 18 
8OE C04 H041 SING N N 19 
8OE C06 H061 SING N N 20 
8OE C07 H071 SING N N 21 
8OE C11 H111 SING N N 22 
8OE C14 H141 SING N N 23 
8OE N01 H012 SING N N 24 
8OE N01 H011 SING N N 25 
# 
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 
8OE InChI            InChI                1.03  "InChI=1S/C11H8Cl2N2O/c12-7-5-10(13)11(15-6-7)16-9-3-1-8(14)2-4-9/h1-6H,14H2" 
8OE InChIKey         InChI                1.03  PGVMWEHPHKWCFC-UHFFFAOYSA-N                                                   
8OE SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1"                                                  
8OE SMILES           CACTVS               3.385 "Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1"                                                  
8OE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1N)Oc2c(cc(cn2)Cl)Cl"                                                
8OE SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1N)Oc2c(cc(cn2)Cl)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 
8OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8OE "Create component" 2017-02-14 EBI  
8OE "Initial release"  2017-07-19 RCSB 
# 
