data_39A # _chem_comp.id 39A _chem_comp.name "6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,9-DIMETHYLADENINE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2003-07-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 164.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39A _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 1PU7 _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 39A N6 N6 N 0 1 N N N 133.553 31.908 3.627 -3.033 0.894 0.000 N6 39A 1 39A C6 C6 C 0 1 Y N N 132.320 31.683 4.131 -1.875 0.135 0.000 C6 39A 2 39A C5 C5 C 0 1 Y N N 131.319 32.488 3.680 -0.612 0.751 0.000 C5 39A 3 39A N7 N7 N 0 1 Y N N 131.281 33.543 2.776 -0.178 2.034 0.000 N7 39A 4 39A C4 C4 C 0 1 Y N N 130.006 32.227 4.216 0.527 -0.072 -0.005 C4 39A 5 39A N9 N9 N 0 1 Y N N 129.187 33.079 3.663 1.606 0.775 0.001 N9 39A 6 39A C8 C8 C 0 1 Y N N 129.940 33.857 2.814 1.123 2.050 0.001 C8 39A 7 39A C9M C9M C 0 1 N N N 127.760 33.044 4.067 3.017 0.382 0.000 C9M 39A 8 39A N3 N3 N 1 1 Y N N 129.746 31.217 5.173 0.370 -1.392 0.001 N3 39A 9 39A C3M C3M C 0 1 N N N 128.390 30.979 5.742 1.549 -2.262 0.000 C3M 39A 10 39A C2 C2 C 0 1 Y N N 130.796 30.489 5.573 -0.834 -1.925 0.001 C2 39A 11 39A N1 N1 N 0 1 Y N N 132.022 30.720 5.063 -1.933 -1.193 0.000 N1 39A 12 39A HN61 1HN6 H 0 0 N N N 134.303 31.304 3.964 -2.978 1.862 -0.001 HN61 39A 13 39A HN62 2HN6 H 0 0 N N N 133.808 32.884 3.771 -3.899 0.457 0.000 HN62 39A 14 39A H8 H8 H 0 1 N N N 129.502 34.669 2.210 1.732 2.943 0.001 H8 39A 15 39A H9M1 1H9M H 0 0 N N N 127.060 33.772 3.594 3.367 0.284 1.028 H9M1 39A 16 39A H9M2 2H9M H 0 0 N N N 127.365 32.011 3.919 3.128 -0.573 -0.514 H9M2 39A 17 39A H9M3 3H9M H 0 0 N N N 127.693 33.141 5.175 3.606 1.142 -0.513 H9M3 39A 18 39A H3M1 1H3M H 0 0 N N N 128.185 30.183 6.495 1.841 -2.478 -1.027 H3M1 39A 19 39A H3M2 2H3M H 0 0 N N N 128.029 31.944 6.167 2.370 -1.762 0.514 H3M2 39A 20 39A H3M3 3H3M H 0 0 N N N 127.690 30.820 4.888 1.312 -3.194 0.514 H3M3 39A 21 39A H2 H2 H 0 1 N N N 130.650 29.695 6.325 -0.926 -3.001 0.001 H2 39A 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 39A N6 C6 SING N N 1 39A N6 HN61 SING N N 2 39A N6 HN62 SING N N 3 39A C6 C5 SING Y N 4 39A C6 N1 DOUB Y N 5 39A C5 N7 SING Y N 6 39A C5 C4 DOUB Y N 7 39A N7 C8 DOUB Y N 8 39A C4 N9 SING Y N 9 39A C4 N3 SING Y N 10 39A N9 C8 SING Y N 11 39A N9 C9M SING N N 12 39A C8 H8 SING N N 13 39A C9M H9M1 SING N N 14 39A C9M H9M2 SING N N 15 39A C9M H9M3 SING N N 16 39A N3 C3M SING N N 17 39A N3 C2 DOUB Y N 18 39A C3M H3M1 SING N N 19 39A C3M H3M2 SING N N 20 39A C3M H3M3 SING N N 21 39A C2 N1 SING Y N 22 39A C2 H2 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 39A SMILES ACDLabs 10.04 "n2c[n+](c1c(ncn1C)c2N)C" 39A SMILES_CANONICAL CACTVS 3.341 "Cn1cnc2c(N)nc[n+](C)c12" 39A SMILES CACTVS 3.341 "Cn1cnc2c(N)nc[n+](C)c12" 39A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1[n+](cnc2N)C" 39A SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1[n+](cnc2N)C" 39A InChI InChI 1.03 "InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1" 39A InChIKey InChI 1.03 YXTNRNJPEDJTNF-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 39A "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-3,9-dimethyl-9H-purin-3-ium" 39A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,9-dimethylpurin-3-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 39A "Create component" 2003-07-07 RCSB 39A "Modify descriptor" 2011-06-04 RCSB 39A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 39A _pdbx_chem_comp_synonyms.name "3,9-DIMETHYLADENINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##