data_PO6 # _chem_comp.id PO6 _chem_comp.name 2-phenoxyacetamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-19 _chem_comp.pdbx_modified_date 2014-10-24 _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 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PO6 _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 4G02 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PO6 CF CF C 0 1 Y N N 6.717 29.124 8.145 -1.254 1.066 0.004 CF PO6 1 PO6 CD CD C 0 1 Y N N 5.874 28.124 8.625 -2.602 1.368 0.002 CD PO6 2 PO6 CC CC C 0 1 Y N N 6.089 26.789 8.292 -3.540 0.352 -0.001 CC PO6 3 PO6 CE CE C 0 1 Y N N 7.158 26.465 7.467 -3.132 -0.969 -0.002 CE PO6 4 PO6 CG CG C 0 1 Y N N 8.002 27.466 6.990 -1.785 -1.277 0.000 CG PO6 5 PO6 CK CK C 0 1 Y N N 7.796 28.799 7.333 -0.842 -0.259 -0.002 CK PO6 6 PO6 OI OI O 0 1 N N N 8.648 29.762 6.851 0.484 -0.559 -0.000 OI PO6 7 PO6 CH CH C 0 1 N N N 8.708 30.927 7.702 1.398 0.539 -0.003 CH PO6 8 PO6 CJ CJ C 0 1 N N N 9.793 31.913 7.234 2.811 0.016 -0.000 CJ PO6 9 PO6 OB OB O 0 1 N N N 10.890 31.441 6.949 3.016 -1.179 0.004 OB PO6 10 PO6 NA NA N 0 1 N N N 9.561 33.228 7.216 3.848 0.877 -0.002 NA PO6 11 PO6 H1 H1 H 0 1 N N N 6.531 30.156 8.405 -0.522 1.859 0.006 H1 PO6 12 PO6 H2 H2 H 0 1 N N N 5.044 28.387 9.263 -2.923 2.399 0.004 H2 PO6 13 PO6 H3 H3 H 0 1 N N N 5.434 26.017 8.670 -4.593 0.591 -0.002 H3 PO6 14 PO6 H4 H4 H 0 1 N N N 7.336 25.435 7.195 -3.866 -1.760 -0.004 H4 PO6 15 PO6 H5 H5 H 0 1 N N N 8.828 27.204 6.345 -1.467 -2.309 -0.004 H5 PO6 16 PO6 H6 H6 H 0 1 N N N 7.732 31.434 7.683 1.236 1.144 -0.896 H6 PO6 17 PO6 H7 H7 H 0 1 N N N 8.935 30.607 8.730 1.235 1.150 0.884 H7 PO6 18 PO6 H8 H8 H 0 1 N N N 10.293 33.861 6.965 3.685 1.833 -0.006 H8 PO6 19 PO6 H9 H9 H 0 1 N N N 8.655 33.579 7.454 4.758 0.540 -0.000 H9 PO6 20 # 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 PO6 OI CK SING N N 1 PO6 OI CH SING N N 2 PO6 OB CJ DOUB N N 3 PO6 CG CK DOUB Y N 4 PO6 CG CE SING Y N 5 PO6 NA CJ SING N N 6 PO6 CJ CH SING N N 7 PO6 CK CF SING Y N 8 PO6 CE CC DOUB Y N 9 PO6 CF CD DOUB Y N 10 PO6 CC CD SING Y N 11 PO6 CF H1 SING N N 12 PO6 CD H2 SING N N 13 PO6 CC H3 SING N N 14 PO6 CE H4 SING N N 15 PO6 CG H5 SING N N 16 PO6 CH H6 SING N N 17 PO6 CH H7 SING N N 18 PO6 NA H8 SING N N 19 PO6 NA H9 SING N N 20 # 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 PO6 SMILES ACDLabs 12.01 "O=C(N)COc1ccccc1" PO6 InChI InChI 1.03 "InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)" PO6 InChIKey InChI 1.03 AOPRXJXHLWYPQR-UHFFFAOYSA-N PO6 SMILES_CANONICAL CACTVS 3.370 "NC(=O)COc1ccccc1" PO6 SMILES CACTVS 3.370 "NC(=O)COc1ccccc1" PO6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)OCC(=O)N" PO6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)OCC(=O)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 PO6 "SYSTEMATIC NAME" ACDLabs 12.01 2-phenoxyacetamide PO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-phenoxyethanamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PO6 "Create component" 2012-07-19 PDBJ PO6 "Initial release" 2014-10-29 RCSB #