data_4ZY # _chem_comp.id 4ZY _chem_comp.name "4-(aminomethyl)aniline" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 122.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZY _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 4BNO _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 4ZY N1 N1 N 0 1 N N N -68.161 27.144 39.017 -3.102 -0.012 0.793 N1 4ZY 1 4ZY C1 C1 C 0 1 N N N -67.792 25.890 38.393 -2.428 -0.026 -0.512 C1 4ZY 2 4ZY C2 C2 C 0 1 Y N N -68.797 24.961 37.852 -0.935 -0.016 -0.307 C2 4ZY 3 4ZY C7 C7 C 0 1 Y N N -70.092 24.812 38.294 -0.245 -1.209 -0.197 C7 4ZY 4 4ZY C6 C6 C 0 1 Y N N -70.925 23.878 37.716 1.123 -1.203 -0.009 C6 4ZY 5 4ZY C5 C5 C 0 1 Y N N -70.522 23.055 36.635 1.806 0.004 0.070 C5 4ZY 6 4ZY C4 C4 C 0 1 Y N N -69.235 23.171 36.245 1.110 1.201 -0.041 C4 4ZY 7 4ZY C3 C3 C 0 1 Y N N -68.402 24.142 36.827 -0.257 1.188 -0.235 C3 4ZY 8 4ZY N2 N2 N 0 1 N N N -71.346 22.115 36.065 3.190 0.014 0.260 N2 4ZY 9 4ZY H11N H11N H 0 0 N N N -67.336 27.624 39.315 -2.804 0.778 1.345 H11N 4ZY 10 4ZY H12N H12N H 0 0 N N N -68.656 27.711 38.359 -4.105 -0.019 0.682 H12N 4ZY 11 4ZY H11C H11C H 0 0 N N N -67.128 26.147 37.555 -2.713 -0.925 -1.059 H11C 4ZY 12 4ZY H12C H12C H 0 0 N N N -67.226 25.325 39.149 -2.723 0.854 -1.083 H12C 4ZY 13 4ZY H7 H7 H 0 1 N N N -70.458 25.431 39.099 -0.777 -2.147 -0.258 H7 4ZY 14 4ZY H3 H3 H 0 1 N N N -67.397 24.248 36.446 -0.798 2.118 -0.326 H3 4ZY 15 4ZY H6 H6 H 0 1 N N N -71.927 23.769 38.103 1.661 -2.135 0.077 H6 4ZY 16 4ZY H4 H4 H 0 1 N N N -68.843 22.515 35.482 1.638 2.141 0.019 H4 4ZY 17 4ZY H21N H21N H 0 0 N N N -70.861 21.652 35.323 3.675 -0.822 0.338 H21N 4ZY 18 4ZY H22N H22N H 0 0 N N N -71.615 21.445 36.757 3.666 0.858 0.315 H22N 4ZY 19 # 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 4ZY N1 C1 SING N N 1 4ZY C1 C2 SING N N 2 4ZY C2 C7 SING Y N 3 4ZY C2 C3 DOUB Y N 4 4ZY C7 C6 DOUB Y N 5 4ZY C6 C5 SING Y N 6 4ZY C5 C4 DOUB Y N 7 4ZY C5 N2 SING N N 8 4ZY C4 C3 SING Y N 9 4ZY N1 H11N SING N N 10 4ZY N1 H12N SING N N 11 4ZY C1 H11C SING N N 12 4ZY C1 H12C SING N N 13 4ZY C7 H7 SING N N 14 4ZY C3 H3 SING N N 15 4ZY C6 H6 SING N N 16 4ZY C4 H4 SING N N 17 4ZY N2 H21N SING N N 18 4ZY N2 H22N SING N N 19 # 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 4ZY SMILES ACDLabs 12.01 "NCc1ccc(N)cc1" 4ZY InChI InChI 1.03 "InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2" 4ZY InChIKey InChI 1.03 BFWYZZPDZZGSLJ-UHFFFAOYSA-N 4ZY SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(N)cc1" 4ZY SMILES CACTVS 3.385 "NCc1ccc(N)cc1" 4ZY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN)N" 4ZY SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN)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 4ZY "SYSTEMATIC NAME" ACDLabs 12.01 "4-(aminomethyl)aniline" 4ZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(aminomethyl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ZY "Create component" 2013-05-15 EBI 4ZY "Initial release" 2014-05-28 RCSB 4ZY "Modify descriptor" 2014-09-05 RCSB #