data_51V # _chem_comp.id 51V _chem_comp.name 2-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 o-Toluidine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 51V _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 5CID _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 51V CG C1 C 0 1 Y N N 9.086 29.841 39.747 1.868 0.737 0.002 CG 51V 1 51V CD1 C2 C 0 1 Y N N 8.944 30.352 41.026 0.656 1.403 -0.001 CD1 51V 2 51V CE1 C3 C 0 1 Y N N 9.325 29.595 42.122 -0.526 0.688 0.001 CE1 51V 3 51V CD2 C4 C 0 1 Y N N 9.610 28.572 39.574 1.901 -0.646 0.000 CD2 51V 4 51V CE2 C5 C 0 1 Y N N 9.993 27.808 40.661 0.723 -1.366 -0.004 CE2 51V 5 51V CZ C6 C 0 1 Y N N 9.846 28.322 41.936 -0.496 -0.701 0.005 CZ 51V 6 51V CM C7 C 0 1 N N N 9.164 30.165 43.513 -1.846 1.415 -0.002 CM 51V 7 51V NH2 N1 N 0 1 N N N 10.230 27.535 43.046 -1.690 -1.426 0.001 NH2 51V 8 51V H1 H1 H 0 1 N N N 8.790 30.429 38.891 2.791 1.298 -0.000 H1 51V 9 51V H2 H2 H 0 1 N N N 8.536 31.342 41.169 0.634 2.482 -0.004 H2 51V 10 51V H3 H3 H 0 1 N N N 9.721 28.173 38.577 2.849 -1.163 0.002 H3 51V 11 51V H4 H4 H 0 1 N N N 10.403 26.819 40.515 0.749 -2.446 -0.006 H4 51V 12 51V H5 H5 H 0 1 N N N 8.170 29.903 43.904 -2.164 1.587 -1.030 H5 51V 13 51V H6 H6 H 0 1 N N N 9.939 29.747 44.172 -2.594 0.812 0.514 H6 51V 14 51V H7 H7 H 0 1 N N N 9.266 31.260 43.475 -1.736 2.371 0.510 H7 51V 15 51V H8 H8 H 0 1 N N N 10.063 28.044 43.890 -1.668 -2.396 -0.008 H8 51V 16 51V H9 H9 H 0 1 N N N 9.696 26.689 43.056 -2.541 -0.960 0.007 H9 51V 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 51V CD2 CG DOUB Y N 1 51V CD2 CE2 SING Y N 2 51V CG CD1 SING Y N 3 51V CE2 CZ DOUB Y N 4 51V CD1 CE1 DOUB Y N 5 51V CZ CE1 SING Y N 6 51V CZ NH2 SING N N 7 51V CE1 CM SING N N 8 51V CG H1 SING N N 9 51V CD1 H2 SING N N 10 51V CD2 H3 SING N N 11 51V CE2 H4 SING N N 12 51V CM H5 SING N N 13 51V CM H6 SING N N 14 51V CM H7 SING N N 15 51V NH2 H8 SING N N 16 51V NH2 H9 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 51V SMILES ACDLabs 12.01 "c1cc(C)c(cc1)N" 51V InChI InChI 1.03 "InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3" 51V InChIKey InChI 1.03 RNVCVTLRINQCPJ-UHFFFAOYSA-N 51V SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1N 51V SMILES CACTVS 3.385 Cc1ccccc1N 51V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1ccccc1N 51V SMILES "OpenEye OEToolkits" 1.9.2 Cc1ccccc1N # # 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 51V "SYSTEMATIC NAME" ACDLabs 12.01 2-methylaniline 51V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-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 51V "Create component" 2015-07-13 RCSB 51V "Initial release" 2016-08-03 RCSB 51V "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 51V _pdbx_chem_comp_synonyms.name o-Toluidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##