data_1MR # _chem_comp.id 1MR _chem_comp.name N-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 2007-02-13 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _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 1MR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 1MR CAA CAA C 0 1 N N N 37.137 -23.926 -14.520 2.933 -1.090 4.899 CAA 1MR 1 1MR NAG NAG N 0 1 N N N 37.360 -23.735 -13.072 1.756 -1.099 4.085 NAG 1MR 2 1MR CAH CAH C 0 1 Y N N 37.474 -24.771 -12.243 1.800 -1.079 2.676 CAH 1MR 3 1MR CAE CAE C 0 1 Y N N 37.041 -24.636 -10.921 0.764 -0.484 1.955 CAE 1MR 4 1MR CAC CAC C 0 1 Y N N 37.154 -25.705 -10.034 0.807 -0.463 0.561 CAC 1MR 5 1MR CAB CAB C 0 1 Y N N 37.704 -26.906 -10.471 1.885 -1.036 -0.112 CAB 1MR 6 1MR CAD CAD C 0 1 Y N N 38.144 -27.047 -11.789 2.921 -1.631 0.608 CAD 1MR 7 1MR CAF CAF C 0 1 Y N N 38.032 -25.978 -12.676 2.878 -1.652 2.002 CAF 1MR 8 1MR HAA1 1HAA H 0 0 N N N 36.057 -23.973 -14.722 3.825 -1.052 4.269 HAA1 1MR 9 1MR HAA2 2HAA H 0 0 N N N 37.577 -23.083 -15.073 2.974 -1.993 5.514 HAA2 1MR 10 1MR HAA3 3HAA H 0 0 N N N 37.612 -24.864 -14.843 2.930 -0.217 5.558 HAA3 1MR 11 1MR HNAG HNAG H 0 0 N N N 38.221 -23.233 -12.996 0.849 -1.123 4.512 HNAG 1MR 12 1MR HAE HAE H 0 1 N N N 36.618 -23.701 -10.586 -0.081 -0.034 2.470 HAE 1MR 13 1MR HAC HAC H 0 1 N N N 36.817 -25.602 -9.013 -0.000 -0.000 0.000 HAC 1MR 14 1MR HAB HAB H 0 1 N N N 37.791 -27.736 -9.785 1.919 -1.020 -1.198 HAB 1MR 15 1MR HAD HAD H 0 1 N N N 38.570 -27.983 -12.120 3.761 -2.077 0.084 HAD 1MR 16 1MR HAF HAF H 0 1 N N N 38.375 -26.081 -13.695 3.691 -2.117 2.554 HAF 1MR 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 1MR CAA NAG SING N N 1 1MR CAA HAA1 SING N N 2 1MR CAA HAA2 SING N N 3 1MR CAA HAA3 SING N N 4 1MR NAG CAH SING N N 5 1MR NAG HNAG SING N N 6 1MR CAH CAE DOUB Y N 7 1MR CAH CAF SING Y N 8 1MR CAE CAC SING Y N 9 1MR CAE HAE SING N N 10 1MR CAC CAB DOUB Y N 11 1MR CAC HAC SING N N 12 1MR CAB CAD SING Y N 13 1MR CAB HAB SING N N 14 1MR CAD CAF DOUB Y N 15 1MR CAD HAD SING N N 16 1MR CAF HAF 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 1MR SMILES ACDLabs 10.04 "N(c1ccccc1)C" 1MR SMILES_CANONICAL CACTVS 3.341 CNc1ccccc1 1MR SMILES CACTVS 3.341 CNc1ccccc1 1MR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNc1ccccc1 1MR SMILES "OpenEye OEToolkits" 1.5.0 CNc1ccccc1 1MR InChI InChI 1.03 InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 1MR InChIKey InChI 1.03 AFBPFSWMIHJQDM-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 1MR "SYSTEMATIC NAME" ACDLabs 10.04 N-methylaniline 1MR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-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 1MR "Create component" 2007-02-13 RCSB 1MR "Modify descriptor" 2011-06-04 RCSB #