data_M4A # _chem_comp.id M4A _chem_comp.name 2-methylquinolin-4-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-07 _chem_comp.pdbx_modified_date 2011-06-10 _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 158.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4A _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 ? _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 M4A CAA CAA C 0 1 N N N 57.572 22.533 62.055 3.344 -1.225 0.000 CAA M4A 1 M4A NAB NAB N 0 1 N N N 61.651 24.727 63.578 0.462 2.750 -0.000 NAB M4A 2 M4A CAC CAC C 0 1 Y N N 58.620 25.135 67.579 -2.698 -1.197 -0.000 CAC M4A 3 M4A CAD CAD C 0 1 Y N N 59.856 25.547 67.356 -2.890 0.182 0.001 CAD M4A 4 M4A CAE CAE C 0 1 Y N N 57.850 24.533 66.561 -1.446 -1.731 -0.000 CAE M4A 5 M4A CAF CAF C 0 1 Y N N 60.392 25.370 66.127 -1.827 1.035 0.000 CAF M4A 6 M4A CAG CAG C 0 1 Y N N 59.661 23.663 62.853 1.861 0.783 -0.000 CAG M4A 7 M4A NAH NAH N 0 1 Y N N 57.734 23.622 64.353 0.916 -1.381 -0.000 NAH M4A 8 M4A CAI CAI C 0 1 Y N N 58.335 23.273 63.135 1.972 -0.601 0.000 CAI M4A 9 M4A CAJ CAJ C 0 1 Y N N 60.358 24.349 63.851 0.606 1.371 -0.000 CAJ M4A 10 M4A CAK CAK C 0 1 Y N N 58.398 24.341 65.331 -0.326 -0.882 -0.000 CAK M4A 11 M4A CAL CAL C 0 1 Y N N 59.722 24.654 65.114 -0.525 0.519 -0.000 CAL M4A 12 M4A HAA HAA H 0 1 N N N 56.543 22.345 62.396 3.674 -1.375 1.028 HAA M4A 13 M4A HAAA HAAA H 0 0 N N N 57.549 23.142 61.139 3.306 -2.185 -0.513 HAAA M4A 14 M4A HAAB HAAB H 0 0 N N N 58.070 21.575 61.846 4.043 -0.565 -0.513 HAAB M4A 15 M4A HNAB HNAB H 0 0 N N N 62.033 25.206 64.369 1.247 3.320 0.000 HNAB M4A 16 M4A HNAA HNAA H 0 0 N N N 62.201 23.915 63.382 -0.424 3.145 -0.000 HNAA M4A 17 M4A HAC HAC H 0 1 N N N 58.190 25.262 68.562 -3.556 -1.853 0.005 HAC M4A 18 M4A HAD HAD H 0 1 N N N 60.428 26.017 68.142 -3.894 0.581 0.000 HAD M4A 19 M4A HAE HAE H 0 1 N N N 56.833 24.227 66.757 -1.313 -2.803 -0.000 HAE M4A 20 M4A HAF HAF H 0 1 N N N 61.364 25.790 65.915 -1.988 2.103 0.000 HAF M4A 21 M4A HAG HAG H 0 1 N N N 60.120 23.440 61.901 2.748 1.399 -0.000 HAG M4A 22 # 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 M4A CAA CAI SING N N 1 M4A NAB CAJ SING N N 2 M4A CAC CAD DOUB Y N 3 M4A CAC CAE SING Y N 4 M4A CAD CAF SING Y N 5 M4A CAE CAK DOUB Y N 6 M4A CAF CAL DOUB Y N 7 M4A CAG CAI SING Y N 8 M4A CAG CAJ DOUB Y N 9 M4A NAH CAI DOUB Y N 10 M4A NAH CAK SING Y N 11 M4A CAJ CAL SING Y N 12 M4A CAK CAL SING Y N 13 M4A CAA HAA SING N N 14 M4A CAA HAAA SING N N 15 M4A CAA HAAB SING N N 16 M4A NAB HNAB SING N N 17 M4A NAB HNAA SING N N 18 M4A CAC HAC SING N N 19 M4A CAD HAD SING N N 20 M4A CAE HAE SING N N 21 M4A CAF HAF SING N N 22 M4A CAG HAG SING N N 23 # 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 M4A SMILES ACDLabs 12.01 "n1c(cc(c2ccccc12)N)C" M4A SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)c2ccccc2n1" M4A SMILES CACTVS 3.370 "Cc1cc(N)c2ccccc2n1" M4A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(c2ccccc2n1)N" M4A SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(c2ccccc2n1)N" M4A InChI InChI 1.03 "InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)" M4A InChIKey InChI 1.03 COCFIBRMFPWUDW-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 M4A "SYSTEMATIC NAME" ACDLabs 12.01 2-methylquinolin-4-amine M4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 2-methylquinolin-4-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M4A "Create component" 2011-02-07 RCSB M4A "Modify aromatic_flag" 2011-06-04 RCSB M4A "Modify descriptor" 2011-06-04 RCSB #