data_463 # _chem_comp.id 463 _chem_comp.name "N-[3-(aminomethyl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _chem_comp.pdbx_modified_date 2016-02-12 _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 164.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 463 _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 4Y3G _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 463 C4 C1 C 0 1 Y N N 25.107 3.767 113.858 1.373 2.211 -0.152 C4 463 1 463 C5 C2 C 0 1 Y N N 24.663 5.052 114.101 2.185 1.107 -0.331 C5 463 2 463 C6 C3 C 0 1 Y N N 25.531 6.131 114.033 1.654 -0.168 -0.245 C6 463 3 463 N1 N1 N 0 1 N N N 24.738 7.633 115.736 3.102 -1.780 0.854 N1 463 4 463 C7 C4 C 0 1 N N N 25.051 7.531 114.311 2.544 -1.368 -0.441 C7 463 5 463 C8 C5 C 0 1 Y N N 26.862 5.890 113.705 0.310 -0.340 0.020 C8 463 6 463 O O1 O 0 1 N N N 28.952 2.193 113.203 -1.988 -1.174 -0.860 O 463 7 463 C1 C6 C 0 1 N N N 29.399 3.305 112.941 -2.540 -0.444 -0.064 C1 463 8 463 C C7 C 0 1 N N N 30.794 3.498 112.421 -3.974 -0.698 0.324 C 463 9 463 N N2 N 0 1 N N N 28.677 4.446 113.080 -1.870 0.595 0.474 N 463 10 463 C2 C8 C 0 1 Y N N 27.316 4.604 113.450 -0.509 0.767 0.200 C2 463 11 463 C3 C9 C 0 1 Y N N 26.436 3.534 113.533 0.029 2.045 0.119 C3 463 12 463 H1 H1 H 0 1 N N N 24.416 2.939 113.921 1.791 3.205 -0.219 H1 463 13 463 H2 H2 H 0 1 N N N 23.625 5.219 114.348 3.237 1.239 -0.538 H2 463 14 463 H3 H3 H 0 1 N N N 24.417 8.557 115.942 3.703 -2.584 0.750 H3 463 15 463 H4 H4 H 0 1 N N N 24.024 6.973 115.968 3.594 -1.016 1.295 H4 463 16 463 H6 H6 H 0 1 N N N 25.839 8.253 114.050 1.961 -2.187 -0.862 H6 463 17 463 H7 H7 H 0 1 N N N 24.150 7.741 113.716 3.355 -1.112 -1.122 H7 463 18 463 H8 H8 H 0 1 N N N 27.553 6.718 113.648 -0.104 -1.336 0.086 H8 463 19 463 H9 H9 H 0 1 N N N 31.291 2.521 112.331 -4.294 0.055 1.044 H9 463 20 463 H10 H10 H 0 1 N N N 30.754 3.981 111.434 -4.605 -0.645 -0.563 H10 463 21 463 H11 H11 H 0 1 N N N 31.360 4.134 113.117 -4.059 -1.688 0.772 H11 463 22 463 H12 H12 H 0 1 N N N 29.174 5.294 112.896 -2.332 1.223 1.051 H12 463 23 463 H13 H13 H 0 1 N N N 26.783 2.528 113.346 -0.604 2.907 0.268 H13 463 24 # 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 463 C C1 SING N N 1 463 C1 N SING N N 2 463 C1 O DOUB N N 3 463 N C2 SING N N 4 463 C2 C3 DOUB Y N 5 463 C2 C8 SING Y N 6 463 C3 C4 SING Y N 7 463 C8 C6 DOUB Y N 8 463 C4 C5 DOUB Y N 9 463 C6 C5 SING Y N 10 463 C6 C7 SING N N 11 463 C7 N1 SING N N 12 463 C4 H1 SING N N 13 463 C5 H2 SING N N 14 463 N1 H3 SING N N 15 463 N1 H4 SING N N 16 463 C7 H6 SING N N 17 463 C7 H7 SING N N 18 463 C8 H8 SING N N 19 463 C H9 SING N N 20 463 C H10 SING N N 21 463 C H11 SING N N 22 463 N H12 SING N N 23 463 C3 H13 SING N N 24 # 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 463 SMILES ACDLabs 12.01 "O=C(Nc1cc(ccc1)CN)C" 463 InChI InChI 1.03 "InChI=1S/C9H12N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H,11,12)" 463 InChIKey InChI 1.03 JLFWORHZSACMOG-UHFFFAOYSA-N 463 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cccc(CN)c1" 463 SMILES CACTVS 3.385 "CC(=O)Nc1cccc(CN)c1" 463 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1cccc(c1)CN" 463 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1cccc(c1)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 463 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(aminomethyl)phenyl]acetamide" 463 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-(aminomethyl)phenyl]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 463 "Create component" 2015-02-10 EBI 463 "Initial release" 2016-02-17 RCSB #