data_N3M # _chem_comp.id N3M _chem_comp.name "N-(3-aminophenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-22 _chem_comp.pdbx_modified_date 2012-03-16 _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 150.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N3M _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 3R57 _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 N3M CAA CAA C 0 1 N N N 4.586 27.011 19.667 3.788 -0.795 0.025 CAA N3M 1 N3M NAB NAB N 0 1 N N N 8.951 21.584 18.702 -3.400 -1.242 0.287 NAB N3M 2 N3M OAC OAC O 0 1 N N N 5.474 26.656 17.461 2.324 0.971 0.581 OAC N3M 3 N3M CAD CAD C 0 1 Y N N 6.792 22.949 16.121 -1.320 1.755 -0.173 CAD N3M 4 N3M CAE CAE C 0 1 Y N N 7.763 22.164 16.746 -2.426 0.951 0.027 CAE N3M 5 N3M CAF CAF C 0 1 Y N N 6.078 23.894 16.861 -0.068 1.189 -0.315 CAF N3M 6 N3M CAG CAG C 0 1 Y N N 7.308 23.275 18.844 -1.025 -1.001 -0.058 CAG N3M 7 N3M NAH NAH N 0 1 N N N 5.671 24.962 18.977 1.352 -0.763 -0.403 NAH N3M 8 N3M CAI CAI C 0 1 N N N 5.295 26.185 18.585 2.436 -0.132 0.088 CAI N3M 9 N3M CAJ CAJ C 0 1 Y N N 8.023 22.331 18.106 -2.282 -0.430 0.085 CAJ N3M 10 N3M CAK CAK C 0 1 Y N N 6.334 24.068 18.227 0.083 -0.191 -0.258 CAK N3M 11 N3M HAA HAA H 0 1 N N N 4.311 27.994 19.257 4.536 -0.138 0.467 HAA N3M 12 N3M HAAA HAAA H 0 0 N N N 3.678 26.483 19.995 3.758 -1.735 0.577 HAAA N3M 13 N3M HAAB HAAB H 0 0 N N N 5.261 27.147 20.525 4.047 -0.993 -1.015 HAAB N3M 14 N3M HNAB HNAB H 0 0 N N N 9.008 21.831 19.669 -4.278 -0.842 0.387 HNAB N3M 15 N3M HNAA HNAA H 0 0 N N N 8.705 20.618 18.619 -3.299 -2.205 0.327 HNAA N3M 16 N3M HAD HAD H 0 1 N N N 6.593 22.826 15.067 -1.435 2.827 -0.222 HAD N3M 17 N3M HAE HAE H 0 1 N N N 8.312 21.428 16.177 -3.403 1.397 0.138 HAE N3M 18 N3M HAF HAF H 0 1 N N N 5.323 24.495 16.376 0.795 1.819 -0.471 HAF N3M 19 N3M HAG HAG H 0 1 N N N 7.508 23.394 19.899 -0.910 -2.074 -0.013 HAG N3M 20 N3M HNAH HNAH H 0 0 N N N 5.438 24.690 19.911 1.451 -1.615 -0.858 HNAH N3M 21 # 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 N3M CAA CAI SING N N 1 N3M NAB CAJ SING N N 2 N3M OAC CAI DOUB N N 3 N3M CAD CAE DOUB Y N 4 N3M CAD CAF SING Y N 5 N3M CAE CAJ SING Y N 6 N3M CAF CAK DOUB Y N 7 N3M CAG CAJ DOUB Y N 8 N3M CAG CAK SING Y N 9 N3M NAH CAI SING N N 10 N3M NAH CAK SING N N 11 N3M CAA HAA SING N N 12 N3M CAA HAAA SING N N 13 N3M CAA HAAB SING N N 14 N3M NAB HNAB SING N N 15 N3M NAB HNAA SING N N 16 N3M CAD HAD SING N N 17 N3M CAE HAE SING N N 18 N3M CAF HAF SING N N 19 N3M CAG HAG SING N N 20 N3M NAH HNAH SING N N 21 # 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 N3M SMILES ACDLabs 12.01 "O=C(Nc1cccc(c1)N)C" N3M SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1cccc(N)c1" N3M SMILES CACTVS 3.370 "CC(=O)Nc1cccc(N)c1" N3M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1cccc(c1)N" N3M SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1cccc(c1)N" N3M InChI InChI 1.03 "InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)" N3M InChIKey InChI 1.03 PEMGGJDINLGTON-UHFFFAOYSA-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 N3M "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-aminophenyl)acetamide" N3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(3-aminophenyl)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 N3M "Create component" 2011-03-22 RCSB N3M "Modify aromatic_flag" 2011-06-04 RCSB N3M "Modify descriptor" 2011-06-04 RCSB #