data_6MP # _chem_comp.id 6MP _chem_comp.name 6-METHYLPURINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N4" _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 134.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MP _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 2PUA _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 6MP N9 N9 N 0 1 Y N N 58.478 5.825 -10.183 -0.743 -0.000 -2.036 N9 6MP 1 6MP C4 C4 C 0 1 Y N N 57.917 4.579 -10.331 -0.835 -0.000 -0.693 C4 6MP 2 6MP N3 N3 N 0 1 Y N N 58.157 3.499 -9.555 -1.846 -0.000 0.175 N3 6MP 3 6MP C2 C2 C 0 1 Y N N 57.476 2.445 -9.971 -1.611 0.000 1.469 C2 6MP 4 6MP N1 N1 N 0 1 Y N N 56.613 2.451 -11.040 -0.388 -0.000 1.967 N1 6MP 5 6MP C6 C6 C 0 1 Y N N 56.329 3.562 -11.824 0.674 -0.000 1.178 C6 6MP 6 6MP C7 C7 C 0 1 N N N 55.307 3.456 -12.966 2.064 -0.000 1.760 C7 6MP 7 6MP C5 C5 C 0 1 Y N N 57.073 4.687 -11.411 0.483 0.004 -0.194 C5 6MP 8 6MP N7 N7 N 0 1 Y N N 57.101 5.971 -11.935 1.307 -0.000 -1.299 N7 6MP 9 6MP C8 C8 C 0 1 Y N N 57.954 6.603 -11.182 0.511 -0.000 -2.392 C8 6MP 10 6MP H2 H2 H 0 1 N N N 57.635 1.515 -9.398 -2.450 0.000 2.150 H2 6MP 11 6MP H71 1H7 H 0 1 N N N 55.079 4.347 -13.595 2.399 -1.028 1.900 H71 6MP 12 6MP H72 2H7 H 0 1 N N N 55.613 2.620 -13.637 2.743 0.513 1.079 H72 6MP 13 6MP H73 3H7 H 0 1 N N N 54.349 3.066 -12.547 2.055 0.513 2.721 H73 6MP 14 6MP HN7 HN7 H 0 1 N N N 56.592 6.373 -12.722 2.277 -0.000 -1.293 HN7 6MP 15 6MP H8 H8 H 0 1 N N N 58.201 7.662 -11.366 0.863 -0.001 -3.413 H8 6MP 16 # 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 6MP N9 C4 SING Y N 1 6MP N9 C8 DOUB Y N 2 6MP C4 N3 SING Y N 3 6MP C4 C5 DOUB Y N 4 6MP N3 C2 DOUB Y N 5 6MP C2 N1 SING Y N 6 6MP C2 H2 SING N N 7 6MP N1 C6 DOUB Y N 8 6MP C6 C7 SING N N 9 6MP C6 C5 SING Y N 10 6MP C7 H71 SING N N 11 6MP C7 H72 SING N N 12 6MP C7 H73 SING N N 13 6MP C5 N7 SING Y N 14 6MP N7 C8 SING Y N 15 6MP N7 HN7 SING N N 16 6MP C8 H8 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 6MP SMILES ACDLabs 10.04 "n1c(c2c(nc1)ncn2)C" 6MP SMILES_CANONICAL CACTVS 3.341 "Cc1ncnc2nc[nH]c12" 6MP SMILES CACTVS 3.341 "Cc1ncnc2nc[nH]c12" 6MP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2c(nc[nH]2)ncn1" 6MP SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2c(nc[nH]2)ncn1" 6MP InChI InChI 1.03 "InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)" 6MP InChIKey InChI 1.03 SYMHUEFSSMBHJA-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 6MP "SYSTEMATIC NAME" ACDLabs 10.04 6-methyl-7H-purine 6MP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-methyl-7H-purine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6MP "Create component" 1999-07-08 RCSB 6MP "Modify descriptor" 2011-06-04 RCSB #