data_6SF # _chem_comp.id 6SF _chem_comp.name "2-[3,4-bis(chloranyl)phenoxy]ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Cl2 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-14 _chem_comp.pdbx_modified_date 2017-08-04 _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 206.069 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SF _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 5KGI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6SF C1 C1 C 0 1 Y N N 19.517 37.454 -1.290 -0.680 -1.689 0.032 C1 6SF 1 6SF C2 C2 C 0 1 Y N N 20.437 38.464 -1.078 -1.655 -0.708 0.039 C2 6SF 2 6SF C3 C3 C 0 1 Y N N 20.921 38.705 0.200 -1.296 0.627 -0.050 C3 6SF 3 6SF C7 C4 C 0 1 N N N 18.902 35.328 4.347 4.691 -0.145 -0.363 C7 6SF 4 6SF CL1 CL1 CL 0 0 N N N 20.969 39.417 -2.418 -3.329 -1.150 0.160 CL1 6SF 5 6SF CL CL2 CL 0 0 N N N 22.072 39.965 0.492 -2.521 1.857 -0.040 CL 6SF 6 6SF C4 C5 C 0 1 Y N N 20.492 37.942 1.268 0.037 0.980 -0.146 C4 6SF 7 6SF C5 C6 C 0 1 Y N N 19.570 36.928 1.052 1.015 -0.003 -0.154 C5 6SF 8 6SF C C7 C 0 1 Y N N 19.080 36.682 -0.226 0.653 -1.339 -0.065 C 6SF 9 6SF O O1 O 0 1 N N N 19.104 36.134 2.072 2.326 0.342 -0.248 O 6SF 10 6SF C6 C8 C 0 1 N N N 19.588 36.358 3.411 3.279 -0.723 -0.250 C6 6SF 11 6SF N N1 N 0 1 N N N 17.455 35.462 4.132 4.993 0.645 0.838 N 6SF 12 6SF H1 H1 H 0 1 N N N 19.139 37.267 -2.284 -0.961 -2.729 0.106 H1 6SF 13 6SF H2 H2 H 0 1 N N N 19.230 34.309 4.095 5.411 -0.958 -0.454 H2 6SF 14 6SF H3 H3 H 0 1 N N N 19.151 35.544 5.396 4.752 0.495 -1.244 H3 6SF 15 6SF H4 H4 H 0 1 N N N 20.870 38.133 2.261 0.316 2.021 -0.215 H4 6SF 16 6SF H5 H5 H 0 1 N N N 18.362 35.892 -0.388 1.414 -2.106 -0.070 H5 6SF 17 6SF H6 H6 H 0 1 N N N 20.679 36.221 3.441 3.087 -1.381 -1.098 H6 6SF 18 6SF H7 H7 H 0 1 N N N 19.337 37.380 3.733 3.191 -1.291 0.676 H7 6SF 19 6SF H8 H8 H 0 1 N N N 16.969 34.814 4.718 5.921 1.039 0.788 H8 6SF 20 6SF H9 H9 H 0 1 N N N 17.169 36.394 4.357 4.302 1.367 0.980 H9 6SF 21 # 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 6SF CL1 C2 SING N N 1 6SF C1 C2 DOUB Y N 2 6SF C1 C SING Y N 3 6SF C2 C3 SING Y N 4 6SF C C5 DOUB Y N 5 6SF C3 CL SING N N 6 6SF C3 C4 DOUB Y N 7 6SF C5 C4 SING Y N 8 6SF C5 O SING N N 9 6SF O C6 SING N N 10 6SF C6 C7 SING N N 11 6SF N C7 SING N N 12 6SF C1 H1 SING N N 13 6SF C7 H2 SING N N 14 6SF C7 H3 SING N N 15 6SF C4 H4 SING N N 16 6SF C H5 SING N N 17 6SF C6 H6 SING N N 18 6SF C6 H7 SING N N 19 6SF N H8 SING N N 20 6SF N H9 SING N N 21 # 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 6SF InChI InChI 1.03 "InChI=1S/C8H9Cl2NO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,3-4,11H2" 6SF InChIKey InChI 1.03 RXPLSUNVXZROEH-UHFFFAOYSA-N 6SF SMILES_CANONICAL CACTVS 3.385 "NCCOc1ccc(Cl)c(Cl)c1" 6SF SMILES CACTVS 3.385 "NCCOc1ccc(Cl)c(Cl)c1" 6SF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1OCCN)Cl)Cl" 6SF SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1OCCN)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 6SF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[3,4-bis(chloranyl)phenoxy]ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6SF "Create component" 2016-06-14 RCSB 6SF "Initial release" 2017-08-09 RCSB #