data_B60 # _chem_comp.id B60 _chem_comp.name "2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-23 _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 179.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B60 _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 3H2F _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 B60 O2 O2 O 0 1 N N N -64.594 57.795 139.593 1.374 -2.547 0.138 O2 B60 1 B60 C1 C1 C 0 1 N N N -64.769 58.984 139.281 1.149 -1.350 0.073 C1 B60 2 B60 C4 C4 C 0 1 N N N -64.107 59.549 138.085 -0.173 -0.862 0.084 C4 B60 3 B60 C7 C7 C 0 1 N N N -64.376 60.981 137.853 -0.375 0.523 -0.000 C7 B60 4 B60 N6 N6 N 0 1 N N N -65.204 61.647 138.716 0.669 1.345 -0.077 N6 B60 5 B60 C5 C5 C 0 1 N N N -65.778 61.066 139.796 1.901 0.875 -0.083 C5 B60 6 B60 N8 N8 N 0 1 N N N -66.562 61.814 140.621 2.948 1.754 -0.163 N8 B60 7 B60 N3 N3 N 0 1 N N N -65.579 59.771 140.036 2.161 -0.458 -0.006 N3 B60 8 B60 N9 N9 N 0 1 N N N -63.327 58.858 137.220 -1.242 -1.702 0.180 N9 B60 9 B60 C10 C10 C 0 1 N N N -62.749 59.488 136.173 -2.437 -1.306 -0.095 C10 B60 10 B60 C11 C11 C 0 1 N N N -62.931 60.906 135.812 -2.711 0.103 -0.553 C11 B60 11 B60 N12 N12 N 0 1 N N N -63.810 61.635 136.736 -1.674 0.994 -0.008 N12 B60 12 B60 C13 C13 C 0 1 N N N -64.115 63.064 136.569 -2.006 2.326 0.506 C13 B60 13 B60 HN8 HN8 H 0 1 N N N -66.607 62.758 140.294 2.778 2.707 -0.215 HN8 B60 14 B60 HN8A HN8A H 0 0 N N N -67.026 61.469 141.436 3.860 1.423 -0.168 HN8A B60 15 B60 H10 H10 H 0 1 N N N -62.096 58.900 135.545 -3.260 -1.999 0.004 H10 B60 16 B60 H11 H11 H 0 1 N N N -61.944 61.392 135.822 -2.690 0.143 -1.642 H11 B60 17 B60 H13 H13 H 0 1 N N N -64.191 63.541 137.557 -3.078 2.497 0.407 H13 B60 18 B60 H13A H13A H 0 0 N N N -63.312 63.545 135.991 -1.723 2.391 1.556 H13A B60 19 B60 H13B H13B H 0 0 N N N -65.070 63.175 136.034 -1.463 3.080 -0.064 H13B B60 20 B60 H8 H8 H 0 1 N N N -66.051 59.356 140.814 3.079 -0.771 -0.011 H8 B60 21 B60 H9 H9 H 0 1 N N N -63.405 60.932 134.820 -3.690 0.420 -0.194 H9 B60 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 B60 C1 O2 DOUB N N 1 B60 C1 N3 SING N N 2 B60 C4 C1 SING N N 3 B60 C7 C4 DOUB N N 4 B60 C7 N6 SING N N 5 B60 N6 C5 DOUB N N 6 B60 C5 N3 SING N N 7 B60 C5 N8 SING N N 8 B60 N8 HN8 SING N N 9 B60 N8 HN8A SING N N 10 B60 N9 C4 SING N N 11 B60 C10 N9 DOUB N N 12 B60 C10 H10 SING N N 13 B60 C11 C10 SING N N 14 B60 C11 N12 SING N N 15 B60 C11 H11 SING N N 16 B60 N12 C7 SING N N 17 B60 C13 N12 SING N N 18 B60 C13 H13 SING N N 19 B60 C13 H13A SING N N 20 B60 C13 H13B SING N N 21 B60 N3 H8 SING N N 22 B60 C11 H9 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 B60 SMILES ACDLabs 10.04 "O=C1C=2N=CCN(C=2N=C(N1)N)C" B60 SMILES_CANONICAL CACTVS 3.341 "CN1CC=NC2=C1N=C(N)NC2=O" B60 SMILES CACTVS 3.341 "CN1CC=NC2=C1N=C(N)NC2=O" B60 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CC=NC2=C1N=C(NC2=O)N" B60 SMILES "OpenEye OEToolkits" 1.5.0 "CN1CC=NC2=C1N=C(NC2=O)N" B60 InChI InChI 1.03 "InChI=1S/C7H9N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2H,3H2,1H3,(H3,8,10,11,13)" B60 InChIKey InChI 1.03 NJYUAWHEKRBMQB-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 B60 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one" B60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-8-methyl-3,7-dihydropteridin-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B60 "Create component" 2009-04-23 RCSB B60 "Modify descriptor" 2011-06-04 RCSB #