data_4MN # _chem_comp.id 4MN _chem_comp.name 4-METHYLANILINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-23 _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 107.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4MN _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 4BP3 _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 4MN N1 N1 N 0 1 N N N 27.477 21.757 36.371 2.773 -0.000 0.001 N1 4MN 1 4MN C5 C5 C 0 1 Y N N 28.353 22.625 36.932 1.376 -0.000 0.001 C5 4MN 2 4MN C6 C6 C 0 1 Y N N 28.119 23.477 38.017 0.680 1.202 -0.001 C6 4MN 3 4MN C4 C4 C 0 1 Y N N 29.631 22.696 36.448 0.680 -1.202 -0.002 C4 4MN 4 4MN C3 C3 C 0 1 Y N N 30.577 23.565 36.943 -0.701 -1.199 -0.001 C3 4MN 5 4MN C2 C2 C 0 1 Y N N 30.323 24.455 37.998 -1.391 -0.000 0.001 C2 4MN 6 4MN C1 C1 C 0 1 N N N 31.257 25.428 38.618 -2.898 -0.000 0.002 C1 4MN 7 4MN C7 C7 C 0 1 Y N N 29.079 24.379 38.508 -0.701 1.199 -0.001 C7 4MN 8 4MN H11N H11N H 0 0 N N N 27.920 21.280 35.612 3.258 0.840 -0.001 H11N 4MN 9 4MN H12N H12N H 0 0 N N N 27.183 21.091 37.056 3.258 -0.840 0.007 H12N 4MN 10 4MN H6 H6 H 0 1 N N N 27.154 23.440 38.501 1.218 2.138 -0.003 H6 4MN 11 4MN H4 H4 H 0 1 N N N 29.911 22.038 35.638 1.218 -2.138 -0.004 H4 4MN 12 4MN H7 H7 H 0 1 N N N 28.809 25.034 39.323 -1.243 2.133 -0.003 H7 4MN 13 4MN H3 H3 H 0 1 N N N 31.561 23.562 36.498 -1.243 -2.133 -0.004 H3 4MN 14 4MN H11C H11C H 0 0 N N N 31.178 26.395 38.099 -3.261 -0.002 1.029 H11C 4MN 15 4MN H12C H12C H 0 0 N N N 30.999 25.559 39.679 -3.261 0.891 -0.510 H12C 4MN 16 4MN H13C H13C H 0 0 N N N 32.287 25.051 38.535 -3.261 -0.889 -0.514 H13C 4MN 17 # 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 4MN N1 C5 SING N N 1 4MN C5 C6 SING Y N 2 4MN C5 C4 DOUB Y N 3 4MN C6 C7 DOUB Y N 4 4MN C4 C3 SING Y N 5 4MN C3 C2 DOUB Y N 6 4MN C2 C1 SING N N 7 4MN C2 C7 SING Y N 8 4MN N1 H11N SING N N 9 4MN N1 H12N SING N N 10 4MN C6 H6 SING N N 11 4MN C4 H4 SING N N 12 4MN C7 H7 SING N N 13 4MN C3 H3 SING N N 14 4MN C1 H11C SING N N 15 4MN C1 H12C SING N N 16 4MN C1 H13C SING N N 17 # 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 4MN SMILES ACDLabs 12.01 "Nc1ccc(cc1)C" 4MN InChI InChI 1.03 "InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" 4MN InChIKey InChI 1.03 RZXMPPFPUUCRFN-UHFFFAOYSA-N 4MN SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(N)cc1" 4MN SMILES CACTVS 3.385 "Cc1ccc(N)cc1" 4MN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)N" 4MN SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)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 4MN "SYSTEMATIC NAME" ACDLabs 12.01 4-methylaniline 4MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-methylaniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4MN "Create component" 2013-05-23 EBI 4MN "Initial release" 2014-06-25 RCSB 4MN "Modify descriptor" 2014-09-05 RCSB #