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 #