data_K82 # _chem_comp.id K82 _chem_comp.name "1-(3-chloro-4-propoxyphenyl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2016-07-22 _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 199.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K82 _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 5CS6 _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 K82 CL CL1 CL 0 0 N N N 34.848 152.352 337.799 0.049 -2.651 -0.055 CL K82 1 K82 C4 C1 C 0 1 Y N N 33.665 153.600 337.583 0.554 -0.996 0.084 C4 K82 2 K82 C5 C2 C 0 1 Y N N 33.771 154.760 338.322 1.897 -0.689 0.193 C5 K82 3 K82 C6 C3 C 0 1 Y N N 32.837 155.776 338.170 2.300 0.630 0.304 C6 K82 4 K82 C7 C4 C 0 1 N N N 32.977 157.033 338.972 3.765 0.961 0.424 C7 K82 5 K82 N N1 N 0 1 N N N 34.018 157.862 338.361 4.334 1.157 -0.916 N K82 6 K82 C8 C5 C 0 1 Y N N 31.801 155.589 337.265 1.360 1.644 0.305 C8 K82 7 K82 C9 C6 C 0 1 Y N N 31.692 154.427 336.523 0.016 1.343 0.196 C9 K82 8 K82 C3 C7 C 0 1 Y N N 32.629 153.419 336.676 -0.391 0.022 0.079 C3 K82 9 K82 O O1 O 0 1 N N N 32.615 152.229 335.998 -1.712 -0.276 -0.029 O K82 10 K82 C2 C8 C 0 1 N N N 31.788 152.132 334.830 -2.628 0.821 -0.015 C2 K82 11 K82 C1 C9 C 0 1 N N N 31.440 150.698 334.593 -4.058 0.292 -0.146 C1 K82 12 K82 C C10 C 0 1 N N N 30.176 150.545 333.792 -5.039 1.467 -0.131 C K82 13 K82 H1 H1 H 0 1 N N N 34.585 154.878 339.022 2.633 -1.479 0.192 H1 K82 14 K82 H2 H2 H 0 1 N N N 32.022 157.579 338.975 3.884 1.875 1.007 H2 K82 15 K82 H3 H3 H 0 1 N N N 33.260 156.784 340.005 4.283 0.142 0.923 H3 K82 16 K82 H4 H4 H 0 1 N N N 34.123 158.706 338.886 3.828 1.868 -1.423 H4 K82 17 K82 H5 H5 H 0 1 N N N 34.884 157.361 338.358 5.316 1.381 -0.862 H5 K82 18 K82 H7 H7 H 0 1 N N N 31.064 156.368 337.138 1.677 2.672 0.392 H7 K82 19 K82 H8 H8 H 0 1 N N N 30.877 154.306 335.825 -0.717 2.136 0.193 H8 K82 20 K82 H9 H9 H 0 1 N N N 32.332 152.527 333.960 -2.527 1.366 0.923 H9 K82 21 K82 H10 H10 H 0 1 N N N 30.867 152.714 334.982 -2.409 1.487 -0.849 H10 K82 22 K82 H11 H11 H 0 1 N N N 31.306 150.201 335.565 -4.160 -0.254 -1.084 H11 K82 23 K82 H12 H12 H 0 1 N N N 32.266 150.219 334.047 -4.277 -0.375 0.688 H12 K82 24 K82 H13 H13 H 0 1 N N N 29.962 149.476 333.644 -4.938 2.013 0.807 H13 K82 25 K82 H14 H14 H 0 1 N N N 29.341 151.015 334.332 -4.820 2.133 -0.965 H14 K82 26 K82 H15 H15 H 0 1 N N N 30.301 151.033 332.814 -6.058 1.090 -0.224 H15 K82 27 # 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 K82 C C1 SING N N 1 K82 C1 C2 SING N N 2 K82 C2 O SING N N 3 K82 O C3 SING N N 4 K82 C9 C3 DOUB Y N 5 K82 C9 C8 SING Y N 6 K82 C3 C4 SING Y N 7 K82 C8 C6 DOUB Y N 8 K82 C4 CL SING N N 9 K82 C4 C5 DOUB Y N 10 K82 C6 C5 SING Y N 11 K82 C6 C7 SING N N 12 K82 N C7 SING N N 13 K82 C5 H1 SING N N 14 K82 C7 H2 SING N N 15 K82 C7 H3 SING N N 16 K82 N H4 SING N N 17 K82 N H5 SING N N 18 K82 C8 H7 SING N N 19 K82 C9 H8 SING N N 20 K82 C2 H9 SING N N 21 K82 C2 H10 SING N N 22 K82 C1 H11 SING N N 23 K82 C1 H12 SING N N 24 K82 C H13 SING N N 25 K82 C H14 SING N N 26 K82 C H15 SING N N 27 # 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 K82 SMILES ACDLabs 12.01 "Clc1cc(CN)ccc1OCCC" K82 InChI InChI 1.03 "InChI=1S/C10H14ClNO/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6H,2,5,7,12H2,1H3" K82 InChIKey InChI 1.03 BVPLWEHIQIGKSU-UHFFFAOYSA-N K82 SMILES_CANONICAL CACTVS 3.385 "CCCOc1ccc(CN)cc1Cl" K82 SMILES CACTVS 3.385 "CCCOc1ccc(CN)cc1Cl" K82 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCOc1ccc(cc1Cl)CN" K82 SMILES "OpenEye OEToolkits" 1.9.2 "CCCOc1ccc(cc1Cl)CN" # 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 K82 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-chloro-4-propoxyphenyl)methanamine" K82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3-chloranyl-4-propoxy-phenyl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K82 "Create component" 2015-07-23 EBI K82 "Initial release" 2016-07-27 RCSB #