data_A6H # _chem_comp.id A6H _chem_comp.name "6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine" _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 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 A6H _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 5ORX _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 A6H C10 C1 C 0 1 Y N N -12.691 15.490 -20.680 2.375 -0.006 1.310 C10 A6H 1 A6H C9 C2 C 0 1 Y N N -12.345 13.412 -16.312 -1.771 1.201 0.036 C9 A6H 2 A6H C8 C3 C 0 1 Y N N -12.253 12.074 -15.982 -2.879 1.196 0.862 C8 A6H 3 A6H C7 C4 C 0 1 Y N N -11.155 11.352 -16.397 -3.430 -0.003 1.275 C7 A6H 4 A6H C4 C5 C 0 1 Y N N -11.366 14.040 -17.058 -1.214 0.000 -0.383 C4 A6H 5 A6H C5 C6 C 0 1 Y N N -10.274 13.292 -17.459 -1.772 -1.202 0.029 C5 A6H 6 A6H C6 C7 C 0 1 Y N N -10.160 11.953 -17.135 -2.874 -1.201 0.864 C6 A6H 7 A6H C3 C8 C 0 1 Y N N -11.925 15.884 -18.576 1.104 0.000 -0.616 C3 A6H 8 A6H C2 C9 C 0 1 Y N N -12.011 17.260 -18.741 2.240 0.002 -1.415 C2 A6H 9 A6H C1 C10 C 0 1 Y N N -12.464 17.744 -19.934 3.486 0.011 -0.815 C1 A6H 10 A6H CL1 CL1 CL 0 0 N N N -13.717 14.325 -15.798 -1.080 2.707 -0.482 CL1 A6H 11 A6H CL CL2 CL 0 0 N N N -9.026 14.048 -18.387 -1.074 -2.706 -0.487 CL A6H 12 A6H O O1 O 0 1 N N N -11.485 15.429 -17.365 -0.124 0.002 -1.196 O A6H 13 A6H N1 N1 N 0 1 Y N N -12.254 15.014 -19.511 1.203 -0.004 0.702 N1 A6H 14 A6H C C11 C 0 1 Y N N -12.813 16.842 -20.927 3.553 0.001 0.577 C A6H 15 A6H N N2 N 0 1 N N N -13.269 17.258 -22.122 4.792 -0.001 1.228 N A6H 16 A6H H1 H1 H 0 1 N N N -12.958 14.792 -21.459 2.417 -0.009 2.389 H1 A6H 17 A6H H2 H2 H 0 1 N N N -13.033 11.599 -15.405 -3.316 2.129 1.185 H2 A6H 18 A6H H3 H3 H 0 1 N N N -11.074 10.306 -16.141 -4.295 -0.005 1.921 H3 A6H 19 A6H H4 H4 H 0 1 N N N -9.300 11.385 -17.457 -3.308 -2.136 1.186 H4 A6H 20 A6H H5 H5 H 0 1 N N N -11.726 17.931 -17.944 2.151 0.005 -2.491 H5 A6H 21 A6H H6 H6 H 0 1 N N N -12.549 18.808 -20.101 4.387 0.012 -1.411 H6 A6H 22 A6H H7 H7 H 0 1 N N N -13.297 18.257 -22.139 4.831 -0.007 2.197 H7 A6H 23 A6H H8 H8 H 0 1 N N N -12.660 16.930 -22.844 5.612 0.005 0.710 H8 A6H 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 A6H N C SING N N 1 A6H C C10 DOUB Y N 2 A6H C C1 SING Y N 3 A6H C10 N1 SING Y N 4 A6H C1 C2 DOUB Y N 5 A6H N1 C3 DOUB Y N 6 A6H C2 C3 SING Y N 7 A6H C3 O SING N N 8 A6H CL C5 SING N N 9 A6H C5 C6 DOUB Y N 10 A6H C5 C4 SING Y N 11 A6H O C4 SING N N 12 A6H C6 C7 SING Y N 13 A6H C4 C9 DOUB Y N 14 A6H C7 C8 DOUB Y N 15 A6H C9 C8 SING Y N 16 A6H C9 CL1 SING N N 17 A6H C10 H1 SING N N 18 A6H C8 H2 SING N N 19 A6H C7 H3 SING N N 20 A6H C6 H4 SING N N 21 A6H C2 H5 SING N N 22 A6H C1 H6 SING N N 23 A6H N H7 SING N N 24 A6H N H8 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 A6H InChI InChI 1.03 "InChI=1S/C11H8Cl2N2O/c12-8-2-1-3-9(13)11(8)16-10-5-4-7(14)6-15-10/h1-6H,14H2" A6H InChIKey InChI 1.03 YNVFZWPRJYWBOP-UHFFFAOYSA-N A6H SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(Oc2c(Cl)cccc2Cl)nc1" A6H SMILES CACTVS 3.385 "Nc1ccc(Oc2c(Cl)cccc2Cl)nc1" A6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Oc2ccc(cn2)N)Cl" A6H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Oc2ccc(cn2)N)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 A6H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A6H "Create component" 2017-08-16 EBI A6H "Initial release" 2017-11-01 RCSB #