data_8TP # _chem_comp.id 8TP _chem_comp.name "N-[2-(phenylamino)ethyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 178.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TP _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 5POH _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 8TP N1 N1 N 0 1 N N N -29.768 3.484 5.707 -2.825 0.471 0.001 N1 8TP 1 8TP C4 C1 C 0 1 N N N -30.635 4.079 3.491 -0.391 0.224 0.001 C4 8TP 2 8TP C5 C2 C 0 1 Y N N -32.343 5.851 3.253 2.026 -0.322 -0.000 C5 8TP 3 8TP C6 C3 C 0 1 Y N N -32.806 7.122 3.563 3.061 -1.249 -0.002 C6 8TP 4 8TP C7 C4 C 0 1 Y N N -33.979 7.601 3.005 4.373 -0.818 -0.001 C7 8TP 5 8TP C8 C5 C 0 1 Y N N -34.697 6.810 2.135 4.657 0.536 0.002 C8 8TP 6 8TP C10 C6 C 0 1 Y N N -33.068 5.062 2.377 2.316 1.037 -0.004 C10 8TP 7 8TP C1 C7 C 0 1 N N N -29.261 3.066 8.073 -5.227 1.061 -0.004 C1 8TP 8 8TP C2 C8 C 0 1 N N N -28.839 3.311 6.656 -4.106 0.053 0.001 C2 8TP 9 8TP C3 C9 C 0 1 N N N -29.409 3.763 4.324 -1.735 -0.508 -0.000 C3 8TP 10 8TP N2 N2 N 0 1 N N N -31.176 5.388 3.814 0.698 -0.755 -0.001 N2 8TP 11 8TP C9 C10 C 0 1 Y N N -34.244 5.547 1.823 3.630 1.461 0.004 C9 8TP 12 8TP O1 O1 O 0 1 N N N -27.637 3.365 6.395 -4.357 -1.133 0.004 O1 8TP 13 8TP H1 H1 H 0 1 N N N -30.735 3.420 5.955 -2.624 1.420 -0.001 H1 8TP 14 8TP H2 H2 H 0 1 N N N -31.404 3.317 3.684 -0.318 0.851 -0.888 H2 8TP 15 8TP H3 H3 H 0 1 N N N -30.358 4.059 2.427 -0.318 0.848 0.892 H3 8TP 16 8TP H4 H4 H 0 1 N N N -32.246 7.743 4.246 2.839 -2.306 -0.004 H4 8TP 17 8TP H5 H5 H 0 1 N N N -34.330 8.592 3.251 5.177 -1.538 -0.002 H5 8TP 18 8TP H6 H6 H 0 1 N N N -35.613 7.179 1.698 5.684 0.870 0.003 H6 8TP 19 8TP H7 H7 H 0 1 N N N -32.719 4.071 2.125 1.514 1.760 -0.002 H7 8TP 20 8TP H8 H8 H 0 1 N N N -28.369 2.965 8.709 -5.496 1.301 -1.032 H8 8TP 21 8TP H9 H9 H 0 1 N N N -29.869 3.912 8.426 -6.093 0.643 0.510 H9 8TP 22 8TP H10 H10 H 0 1 N N N -29.855 2.141 8.124 -4.903 1.967 0.508 H10 8TP 23 8TP H11 H11 H 0 1 N N N -28.905 2.882 3.900 -1.808 -1.135 0.888 H11 8TP 24 8TP H12 H12 H 0 1 N N N -28.726 4.625 4.298 -1.808 -1.132 -0.891 H12 8TP 25 8TP H13 H13 H 0 1 N N N -30.467 6.051 3.574 0.498 -1.704 -0.003 H13 8TP 26 8TP H14 H14 H 0 1 N N N -34.809 4.929 1.141 3.855 2.517 0.006 H14 8TP 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 8TP C9 C8 DOUB Y N 1 8TP C9 C10 SING Y N 2 8TP C8 C7 SING Y N 3 8TP C10 C5 DOUB Y N 4 8TP C7 C6 DOUB Y N 5 8TP C5 C6 SING Y N 6 8TP C5 N2 SING N N 7 8TP C4 N2 SING N N 8 8TP C4 C3 SING N N 9 8TP C3 N1 SING N N 10 8TP N1 C2 SING N N 11 8TP O1 C2 DOUB N N 12 8TP C2 C1 SING N N 13 8TP N1 H1 SING N N 14 8TP C4 H2 SING N N 15 8TP C4 H3 SING N N 16 8TP C6 H4 SING N N 17 8TP C7 H5 SING N N 18 8TP C8 H6 SING N N 19 8TP C10 H7 SING N N 20 8TP C1 H8 SING N N 21 8TP C1 H9 SING N N 22 8TP C1 H10 SING N N 23 8TP C3 H11 SING N N 24 8TP C3 H12 SING N N 25 8TP N2 H13 SING N N 26 8TP C9 H14 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 8TP SMILES ACDLabs 12.01 "N(C(C)=O)CCNc1ccccc1" 8TP InChI InChI 1.03 "InChI=1S/C10H14N2O/c1-9(13)11-7-8-12-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3,(H,11,13)" 8TP InChIKey InChI 1.03 JOWPOHZYWVVXGZ-UHFFFAOYSA-N 8TP SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCNc1ccccc1" 8TP SMILES CACTVS 3.385 "CC(=O)NCCNc1ccccc1" 8TP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCNc1ccccc1" 8TP SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCNc1ccccc1" # 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 8TP "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(phenylamino)ethyl]acetamide" 8TP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-phenylazanylethyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TP "Create component" 2017-03-03 RCSB 8TP "Initial release" 2017-03-15 RCSB #