data_505 # _chem_comp.id 505 _chem_comp.name "(2R)-1-(2,6-dimethylphenoxy)propan-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C11 H17 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 179.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 505 _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 2VIN _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 505 C1 C1 C 0 1 N N N 31.524 3.801 28.223 31.524 3.801 28.223 C1 505 1 505 C2 C2 C 0 1 N N R 32.617 4.773 27.801 32.617 4.773 27.801 C2 505 2 505 N3 N3 N 0 1 N N N 33.007 4.398 26.400 33.007 4.398 26.400 N3 505 3 505 C4 C4 C 0 1 N N N 32.132 6.220 27.862 32.132 6.220 27.862 C4 505 4 505 O5 O5 O 0 1 N N N 30.934 6.353 27.045 30.934 6.353 27.045 O5 505 5 505 C6 C6 C 0 1 Y N N 30.097 7.411 27.303 30.097 7.411 27.303 C6 505 6 505 C7 C7 C 0 1 Y N N 28.913 7.198 28.038 28.913 7.198 28.038 C7 505 7 505 C8 C8 C 0 1 N N N 28.562 5.827 28.553 28.562 5.827 28.553 C8 505 8 505 C9 C9 C 0 1 Y N N 28.079 8.277 28.289 28.079 8.277 28.289 C9 505 9 505 C10 C10 C 0 1 Y N N 28.393 9.536 27.817 28.393 9.536 27.817 C10 505 10 505 C11 C11 C 0 1 Y N N 29.550 9.746 27.092 29.550 9.746 27.092 C11 505 11 505 C12 C12 C 0 1 Y N N 30.418 8.696 26.825 30.418 8.696 26.825 C12 505 12 505 C13 C13 C 0 1 N N N 31.681 8.934 26.037 31.681 8.934 26.037 C13 505 13 505 H1C1 1H1C H 0 0 N N N 31.634 3.567 29.292 31.634 3.567 29.292 H1C1 505 14 505 H1C2 2H1C H 0 0 N N N 30.539 4.258 28.047 30.539 4.258 28.047 H1C2 505 15 505 H1C3 3H1C H 0 0 N N N 31.609 2.876 27.634 31.609 2.876 27.634 H1C3 505 16 505 H2 H2 H 0 1 N N N 33.477 4.707 28.484 33.477 4.707 28.484 H2 505 17 505 H3N1 1H3N H 0 0 N N N 32.186 4.315 25.836 32.186 4.315 25.836 H3N1 505 18 505 H3N2 2H3N H 0 0 N N N 33.602 5.105 26.019 33.602 5.106 26.019 H3N2 505 19 505 H4C1 1H4C H 0 0 N N N 31.901 6.489 28.903 31.901 6.489 28.903 H4C1 505 20 505 H4C2 2H4C H 0 0 N N N 32.917 6.891 27.483 32.917 6.891 27.483 H4C2 505 21 505 H8C1 1H8C H 0 0 N N N 28.476 5.128 27.708 28.476 5.128 27.708 H8C1 505 22 505 H8C2 2H8C H 0 0 N N N 29.350 5.480 29.237 29.350 5.480 29.237 H8C2 505 23 505 H8C3 3H8C H 0 0 N N N 27.603 5.872 29.090 27.603 5.872 29.090 H8C3 505 24 505 H9 H9 H 0 1 N N N 27.174 8.131 28.860 27.174 8.131 28.860 H9 505 25 505 H10 H10 H 0 1 N N N 27.728 10.364 28.016 27.728 10.364 28.016 H10 505 26 505 H11 H11 H 0 1 N N N 29.782 10.737 26.729 29.781 10.737 26.729 H11 505 27 505 H131 1H13 H 0 0 N N N 31.440 8.992 24.965 31.440 8.992 24.965 H131 505 28 505 H132 2H13 H 0 0 N N N 32.142 9.879 26.360 32.142 9.879 26.361 H132 505 29 505 H133 3H13 H 0 0 N N N 32.383 8.105 26.210 32.383 8.105 26.210 H133 505 30 # 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 505 C1 C2 SING N N 1 505 C2 N3 SING N N 2 505 C2 C4 SING N N 3 505 C4 O5 SING N N 4 505 O5 C6 SING N N 5 505 C6 C7 SING Y N 6 505 C6 C12 DOUB Y N 7 505 C7 C8 SING N N 8 505 C7 C9 DOUB Y N 9 505 C9 C10 SING Y N 10 505 C10 C11 DOUB Y N 11 505 C11 C12 SING Y N 12 505 C12 C13 SING N N 13 505 C1 H1C1 SING N N 14 505 C1 H1C2 SING N N 15 505 C1 H1C3 SING N N 16 505 C2 H2 SING N N 17 505 N3 H3N1 SING N N 18 505 N3 H3N2 SING N N 19 505 C4 H4C1 SING N N 20 505 C4 H4C2 SING N N 21 505 C8 H8C1 SING N N 22 505 C8 H8C2 SING N N 23 505 C8 H8C3 SING N N 24 505 C9 H9 SING N N 25 505 C10 H10 SING N N 26 505 C11 H11 SING N N 27 505 C13 H131 SING N N 28 505 C13 H132 SING N N 29 505 C13 H133 SING N N 30 # 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 505 SMILES ACDLabs 10.04 "O(c1c(cccc1C)C)CC(N)C" 505 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](N)COc1c(C)cccc1C" 505 SMILES CACTVS 3.341 "C[CH](N)COc1c(C)cccc1C" 505 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1OC[C@@H](C)N)C" 505 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1OCC(C)N)C" 505 InChI InChI 1.03 "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1" 505 InChIKey InChI 1.03 VLPIATFUUWWMKC-SNVBAGLBSA-N # 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 505 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-1-(2,6-dimethylphenoxy)propan-2-amine" 505 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-(2,6-dimethylphenoxy)propan-2-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 505 "Create component" 2007-12-05 EBI 505 "Modify aromatic_flag" 2011-06-04 RCSB 505 "Modify descriptor" 2011-06-04 RCSB #