data_B59 # _chem_comp.id B59 _chem_comp.name 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-24 _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 236.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B59 _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 3H2E _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 B59 O17 O17 O 0 1 N N N -66.675 87.943 142.798 0.906 -2.663 0.005 O17 B59 1 B59 C1 C1 C 0 1 N N N -65.578 87.492 142.369 1.063 -1.457 0.004 C1 B59 2 B59 N2 N2 N 0 1 N N N -64.338 88.073 142.753 2.302 -0.919 -0.000 N2 B59 3 B59 C16 C16 C 0 1 N N N -64.317 89.226 143.679 3.472 -1.800 -0.005 C16 B59 4 B59 C6 C6 C 0 1 N N N -65.561 86.331 141.438 -0.096 -0.541 0.002 C6 B59 5 B59 C5 C5 C 0 1 N N N -64.234 85.846 140.971 0.157 0.843 0.002 C5 B59 6 B59 N4 N4 N 0 1 N N N -63.052 86.462 141.389 1.451 1.279 0.004 N4 B59 7 B59 C14 C14 C 0 1 N N N -61.751 85.970 140.919 1.725 2.718 0.004 C14 B59 8 B59 C3 C3 C 0 1 N N N -63.110 87.555 142.259 2.476 0.413 -0.001 C3 B59 9 B59 O15 O15 O 0 1 N N N -62.019 88.057 142.599 3.609 0.851 -0.006 O15 B59 10 B59 N7 N7 N 0 1 N N N -66.699 85.720 141.018 -1.333 -1.014 0.001 N7 B59 11 B59 C8 C8 C 0 1 N N N -66.596 84.670 140.167 -2.369 -0.190 -0.001 C8 B59 12 B59 C11 C11 C 0 1 N N N -67.802 83.962 139.680 -3.735 -0.723 -0.002 C11 B59 13 B59 O12 O12 O 0 1 N Y N -68.393 84.288 138.648 -3.919 -1.922 -0.002 O12 B59 14 B59 C9 C9 C 0 1 N N N -65.254 84.216 139.734 -2.141 1.262 -0.001 C9 B59 15 B59 O13 O13 O 0 1 N N N -65.109 83.258 138.967 -3.082 2.034 -0.002 O13 B59 16 B59 N10 N10 N 0 1 N N N -64.148 84.815 140.144 -0.873 1.727 -0.000 N10 B59 17 B59 H16 H16 H 0 1 N N N -64.312 88.863 144.717 3.144 -2.839 -0.004 H16 B59 18 B59 H16A H16A H 0 0 N N N -63.414 89.826 143.496 4.068 -1.608 -0.897 H16A B59 19 B59 H16B H16B H 0 0 N N N -65.210 89.846 143.512 4.074 -1.608 0.883 H16B B59 20 B59 H14 H14 H 0 1 N N N -61.778 85.847 139.826 1.792 3.076 1.031 H14 B59 21 B59 H14A H14A H 0 0 N N N -60.967 86.693 141.187 2.668 2.909 -0.509 H14A B59 22 B59 H14B H14B H 0 0 N N N -61.533 85.001 141.392 0.919 3.242 -0.511 H14B B59 23 B59 H11 H11 H 0 1 N N N -68.179 83.127 140.251 -4.578 -0.047 -0.004 H11 B59 24 B59 HN10 HN10 H 0 0 N N N -63.254 84.492 139.832 -0.700 2.681 -0.001 HN10 B59 25 # 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 B59 O17 C1 DOUB N N 1 B59 C1 N2 SING N N 2 B59 C1 C6 SING N N 3 B59 N2 C16 SING N N 4 B59 N2 C3 SING N N 5 B59 C6 C5 DOUB N N 6 B59 C6 N7 SING N N 7 B59 C5 N4 SING N N 8 B59 C5 N10 SING N N 9 B59 N4 C14 SING N N 10 B59 N4 C3 SING N N 11 B59 C3 O15 DOUB N N 12 B59 N7 C8 DOUB N N 13 B59 C8 C11 SING N N 14 B59 C8 C9 SING N N 15 B59 C11 O12 DOUB N N 16 B59 C9 O13 DOUB N N 17 B59 C9 N10 SING N N 18 B59 C16 H16 SING N N 19 B59 C16 H16A SING N N 20 B59 C16 H16B SING N N 21 B59 C14 H14 SING N N 22 B59 C14 H14A SING N N 23 B59 C14 H14B SING N N 24 B59 C11 H11 SING N N 25 B59 N10 HN10 SING N N 26 # 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 B59 SMILES ACDLabs 10.04 "O=C1N(C(=O)N(C=2NC(=O)C(=NC1=2)C=O)C)C" B59 SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O" B59 SMILES CACTVS 3.341 "CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O" B59 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O" B59 SMILES "OpenEye OEToolkits" 1.5.0 "CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O" B59 InChI InChI 1.03 "InChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15)" B59 InChIKey InChI 1.03 LVJCGSZYPTZSMO-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 B59 "SYSTEMATIC NAME" ACDLabs 10.04 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde B59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carbaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B59 "Create component" 2009-04-24 RCSB B59 "Modify descriptor" 2011-06-04 RCSB #