data_M1A # _chem_comp.id M1A _chem_comp.name 6-AMINO-1-METHYLPURINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 150.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1B42 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 M1A N9 N9 N 0 1 Y N N 18.584 12.314 19.680 -2.396 0.744 -0.002 N9 M1A 1 M1A C8 C8 C 0 1 Y N N 18.952 13.395 18.924 -2.734 -0.577 0.001 C8 M1A 2 M1A N7 N7 N 0 1 Y N N 18.339 14.504 19.246 -1.658 -1.310 0.004 N7 M1A 3 M1A C5 C5 C 0 1 Y N N 17.497 14.142 20.305 -0.566 -0.509 0.003 C5 M1A 4 M1A C6 C6 C 0 1 Y N N 16.574 14.880 21.107 0.822 -0.730 -0.001 C6 M1A 5 M1A N6 N6 N 0 1 N N N 16.346 16.176 20.985 1.334 -2.016 -0.005 N6 M1A 6 M1A N1 N1 N 1 1 Y N N 15.914 14.217 22.059 1.631 0.324 0.002 N1 M1A 7 M1A C2 C2 C 0 1 Y N N 16.158 12.912 22.220 1.151 1.555 -0.001 C2 M1A 8 M1A N3 N3 N 0 1 Y N N 16.998 12.094 21.561 -0.141 1.809 -0.002 N3 M1A 9 M1A C4 C4 C 0 1 Y N N 17.644 12.798 20.581 -1.026 0.819 -0.001 C4 M1A 10 M1A CN1 CN1 C 0 1 N N N 14.978 14.984 22.858 3.081 0.118 0.004 CN1 M1A 11 M1A HN9 HN9 H 0 1 N N N 18.932 11.359 19.591 -3.012 1.493 -0.004 HN9 M1A 12 M1A H8 H8 H 0 1 N N N 19.694 13.373 18.108 -3.744 -0.958 0.002 H8 M1A 13 M1A HN61 1HN6 H 0 0 N N N 15.686 16.703 21.557 0.733 -2.777 -0.005 HN61 M1A 14 M1A HN62 2HN6 H 0 0 N N N 16.091 16.341 20.011 2.294 -2.155 -0.008 HN62 M1A 15 M1A H2 H2 H 0 1 N N N 15.573 12.434 23.024 1.844 2.383 -0.002 H2 M1A 16 M1A H11 1H1 H 0 1 N N N 14.426 14.430 23.653 3.440 0.069 1.032 H11 M1A 17 M1A H12 2H1 H 0 1 N N N 15.500 15.860 23.306 3.316 -0.816 -0.508 H12 M1A 18 M1A H13 3H1 H 0 1 N N N 14.250 15.499 22.188 3.567 0.947 -0.512 H13 M1A 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 M1A N9 C8 SING Y N 1 M1A N9 C4 SING Y N 2 M1A N9 HN9 SING N N 3 M1A C8 N7 DOUB Y N 4 M1A C8 H8 SING N N 5 M1A N7 C5 SING Y N 6 M1A C5 C6 SING Y N 7 M1A C5 C4 DOUB Y N 8 M1A C6 N6 SING N N 9 M1A C6 N1 DOUB Y N 10 M1A N6 HN61 SING N N 11 M1A N6 HN62 SING N N 12 M1A N1 C2 SING Y N 13 M1A N1 CN1 SING N N 14 M1A C2 N3 DOUB Y N 15 M1A C2 H2 SING N N 16 M1A N3 C4 SING Y N 17 M1A CN1 H11 SING N N 18 M1A CN1 H12 SING N N 19 M1A CN1 H13 SING N N 20 # 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 M1A SMILES ACDLabs 10.04 "n1c[n+](c(c2ncnc12)N)C" M1A SMILES_CANONICAL CACTVS 3.341 "C[n+]1cnc2[nH]cnc2c1N" M1A SMILES CACTVS 3.341 "C[n+]1cnc2[nH]cnc2c1N" M1A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[n+]1cnc2c(c1N)nc[nH]2" M1A SMILES "OpenEye OEToolkits" 1.5.0 "C[n+]1cnc2c(c1N)nc[nH]2" M1A InChI InChI 1.03 "InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1" M1A InChIKey InChI 1.03 DYGBIJOMQSXREB-UHFFFAOYSA-O # 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 M1A "SYSTEMATIC NAME" ACDLabs 10.04 6-amino-1-methyl-9H-purin-1-ium M1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methyl-9H-purin-1-ium-6-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 M1A "Create component" 1999-07-08 PDBJ M1A "Modify descriptor" 2011-06-04 RCSB #