data_WSD # _chem_comp.id WSD _chem_comp.name "6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-20 _chem_comp.pdbx_modified_date 2014-05-23 _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 235.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WSD _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 4CUL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 WSD O4A O4A O 0 1 N N N 0.105 3.604 58.572 -1.623 -2.638 0.273 O4A WSD 1 WSD C04 C04 C 0 1 N N N 0.944 4.416 58.121 -1.779 -1.440 0.117 C04 WSD 2 WSD C4A C4A C 0 1 N N N 1.578 4.204 56.889 -0.665 -0.577 -0.068 C4A WSD 3 WSD N05 N05 N 0 1 N N N 1.337 3.116 56.117 0.585 -1.042 -0.070 N05 WSD 4 WSD N03 N03 N 0 1 N N N 1.223 5.533 58.848 -3.016 -0.896 0.110 N03 WSD 5 WSD C02 C02 C 0 1 N N N 2.116 6.456 58.398 -3.182 0.441 -0.075 C02 WSD 6 WSD N02 N02 N 0 1 N N N 2.373 7.574 59.130 -4.447 0.957 -0.069 N02 WSD 7 WSD N01 N01 N 0 1 N N N 2.760 6.251 57.208 -2.160 1.257 -0.259 N01 WSD 8 WSD C8A C8A C 0 1 N N N 2.495 5.160 56.449 -0.914 0.801 -0.272 C8A WSD 9 WSD N08 N08 N 0 1 N N N 3.135 4.999 55.287 0.159 1.635 -0.490 N08 WSD 10 WSD C07 C07 C 0 1 N N N 3.261 3.685 54.668 1.447 1.249 0.109 C07 WSD 11 WSD C12 C12 C 0 1 N N N 3.482 3.934 53.180 2.586 1.960 -0.624 C12 WSD 12 WSD C11 C11 C 0 1 N N N 4.475 2.936 55.220 1.464 1.645 1.587 C11 WSD 13 WSD C06 C06 C 0 1 N N N 1.978 2.932 54.932 1.618 -0.243 -0.017 C06 WSD 14 WSD C09 C09 C 0 1 N N N 1.625 1.743 54.077 2.916 -0.787 -0.080 C09 WSD 15 WSD O09 O09 O 0 1 N N N 2.369 1.420 53.148 3.884 -0.070 0.079 O09 WSD 16 WSD C10 C10 C 0 1 N N N 0.296 1.051 54.312 3.105 -2.259 -0.344 C10 WSD 17 WSD H021 H021 H 0 0 N N N 3.034 8.248 58.799 -5.208 0.372 0.065 H021 WSD 18 WSD H022 H022 H 0 0 N N N 1.901 7.722 59.999 -4.583 1.909 -0.199 H022 WSD 19 WSD H08 H08 H 0 1 N N N 2.666 5.581 54.623 0.070 2.444 -1.017 H08 WSD 20 WSD H121 H121 H 0 0 N N N 3.585 2.971 52.658 2.362 3.023 -0.701 H121 WSD 21 WSD H122 H122 H 0 0 N N N 2.623 4.484 52.769 3.516 1.824 -0.071 H122 WSD 22 WSD H123 H123 H 0 0 N N N 4.398 4.527 53.040 2.694 1.538 -1.623 H123 WSD 23 WSD H111 H111 H 0 0 N N N 4.548 1.950 54.738 0.654 1.135 2.109 H111 WSD 24 WSD H112 H112 H 0 0 N N N 5.388 3.514 55.012 2.418 1.359 2.029 H112 WSD 25 WSD H113 H113 H 0 0 N N N 4.363 2.806 56.306 1.331 2.724 1.676 H113 WSD 26 WSD H101 H101 H 0 0 N N N 0.148 0.272 53.550 2.131 -2.735 -0.459 H101 WSD 27 WSD H102 H102 H 0 0 N N N 0.294 0.591 55.311 3.685 -2.393 -1.258 H102 WSD 28 WSD H103 H103 H 0 0 N N N -0.518 1.788 54.245 3.635 -2.714 0.493 H103 WSD 29 WSD H03 H03 H 0 1 N N N 0.765 5.677 59.725 -3.792 -1.464 0.237 H03 WSD 30 # 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 WSD O4A C04 DOUB N N 1 WSD C04 C4A SING N N 2 WSD C04 N03 SING N N 3 WSD C4A N05 SING N N 4 WSD C4A C8A DOUB N N 5 WSD N05 C06 DOUB N N 6 WSD N03 C02 SING N N 7 WSD C02 N02 SING N N 8 WSD C02 N01 DOUB N N 9 WSD N01 C8A SING N N 10 WSD C8A N08 SING N N 11 WSD N08 C07 SING N N 12 WSD C07 C12 SING N N 13 WSD C07 C11 SING N N 14 WSD C07 C06 SING N N 15 WSD C06 C09 SING N N 16 WSD C09 O09 DOUB N N 17 WSD C09 C10 SING N N 18 WSD N02 H021 SING N N 19 WSD N02 H022 SING N N 20 WSD N08 H08 SING N N 21 WSD C12 H121 SING N N 22 WSD C12 H122 SING N N 23 WSD C12 H123 SING N N 24 WSD C11 H111 SING N N 25 WSD C11 H112 SING N N 26 WSD C11 H113 SING N N 27 WSD C10 H101 SING N N 28 WSD C10 H102 SING N N 29 WSD C10 H103 SING N N 30 WSD N03 H03 SING N N 31 # 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 WSD SMILES ACDLabs 12.01 "O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N" WSD InChI InChI 1.03 "InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17)" WSD InChIKey InChI 1.03 WLVJPLIOOQQZAE-UHFFFAOYSA-N WSD SMILES_CANONICAL CACTVS 3.385 "CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O" WSD SMILES CACTVS 3.385 "CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O" WSD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N" WSD SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)C1=NC2=C(NC1(C)C)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 WSD "SYSTEMATIC NAME" ACDLabs 12.01 "6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one" WSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-azanyl-6-ethanoyl-7,7-dimethyl-3,8-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 WSD "Create component" 2014-03-20 EBI WSD "Modify model coordinates code" 2014-03-25 EBI WSD "Initial release" 2014-05-28 RCSB #