data_44W # _chem_comp.id 44W _chem_comp.name "2-amino-6-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 2015-02-05 _chem_comp.pdbx_modified_date 2016-02-19 _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 44W _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 4XT4 _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 44W N01 N1 N 0 1 N N N 22.894 30.476 20.075 3.636 -0.882 0.063 N01 44W 1 44W C02 C1 C 0 1 N N N 22.340 29.201 20.228 2.343 -0.435 0.015 C02 44W 2 44W N03 N2 N 0 1 N N N 22.240 28.378 19.147 1.364 -1.314 -0.072 N03 44W 3 44W C04 C2 C 0 1 N N N 21.666 27.121 19.380 0.094 -0.919 -0.121 C04 44W 4 44W N05 N3 N 0 1 N N N 21.528 26.253 18.274 -0.948 -1.824 -0.196 N05 44W 5 44W C06 C3 C 0 1 N N N 21.580 24.787 18.628 -2.238 -1.416 0.384 C06 44W 6 44W C07 C4 C 0 1 N N N 20.788 24.442 19.884 -2.490 0.032 0.052 C07 44W 7 44W C08 C5 C 0 1 N N N 20.172 23.014 20.005 -3.909 0.530 -0.045 C08 44W 8 44W N19 N4 N 0 1 N N N 20.647 25.348 20.837 -1.518 0.853 -0.151 N19 44W 9 44W C20 C6 C 0 1 N N N 21.225 26.624 20.598 -0.217 0.448 -0.088 C20 44W 10 44W C21 C7 C 0 1 N N N 21.331 27.498 21.777 0.839 1.376 0.008 C21 44W 11 44W O22 O1 O 0 1 N N N 21.020 27.309 22.910 0.617 2.575 0.046 O22 44W 12 44W N23 N5 N 0 1 N N N 21.925 28.777 21.471 2.104 0.904 0.063 N23 44W 13 44W H1 H1 H 0 1 N N N 23.213 30.778 19.177 4.367 -0.247 0.130 H1 44W 14 44W H2 H2 H 0 1 N N N 22.971 31.086 20.864 3.822 -1.834 0.033 H2 44W 15 44W H3 H3 H 0 1 N N N 22.268 26.446 17.629 -0.833 -2.692 -0.613 H3 44W 16 44W H4 H4 H 0 1 N N N 21.169 24.210 17.787 -3.036 -2.030 -0.033 H4 44W 17 44W H5 H5 H 0 1 N N N 22.631 24.504 18.789 -2.207 -1.542 1.466 H5 44W 18 44W H6 H6 H 0 1 N N N 19.641 22.923 20.964 -4.238 0.883 0.933 H6 44W 19 44W H7 H7 H 0 1 N N N 19.466 22.848 19.178 -3.958 1.350 -0.762 H7 44W 20 44W H8 H8 H 0 1 N N N 20.975 22.263 19.958 -4.557 -0.281 -0.376 H8 44W 21 44W H9 H9 H 0 1 N N N 22.047 29.414 22.232 2.847 1.524 0.133 H9 44W 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 44W N05 C06 SING N N 1 44W N05 C04 SING N N 2 44W C06 C07 SING N N 3 44W N03 C04 SING N N 4 44W N03 C02 DOUB N N 5 44W C04 C20 DOUB N N 6 44W C07 C08 SING N N 7 44W C07 N19 DOUB N N 8 44W N01 C02 SING N N 9 44W C02 N23 SING N N 10 44W C20 N19 SING N N 11 44W C20 C21 SING N N 12 44W N23 C21 SING N N 13 44W C21 O22 DOUB N N 14 44W N01 H1 SING N N 15 44W N01 H2 SING N N 16 44W N05 H3 SING N N 17 44W C06 H4 SING N N 18 44W C06 H5 SING N N 19 44W C08 H6 SING N N 20 44W C08 H7 SING N N 21 44W C08 H8 SING N N 22 44W N23 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 44W SMILES ACDLabs 12.01 "O=C1C=2N=C(CNC=2N=C(N)N1)C" 44W InChI InChI 1.03 "InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)" 44W InChIKey InChI 1.03 ZGSZMKMOKGLFHK-UHFFFAOYSA-N 44W SMILES_CANONICAL CACTVS 3.385 "CC1=NC2=C(NC1)N=C(N)NC2=O" 44W SMILES CACTVS 3.385 "CC1=NC2=C(NC1)N=C(N)NC2=O" 44W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=NC2=C(NC1)N=C(NC2=O)N" 44W SMILES "OpenEye OEToolkits" 1.9.2 "CC1=NC2=C(NC1)N=C(NC2=O)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 44W "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one" 44W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-azanyl-6-methyl-7,8-dihydro-3H-pteridin-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 44W "Create component" 2015-02-05 RCSB 44W "Initial release" 2016-02-24 RCSB #