data_WS6 # _chem_comp.id WS6 _chem_comp.name "(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 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 247.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WS6 _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 4CUN _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 WS6 O04 O04 O 0 1 N N N 0.309 3.246 57.900 2.032 -2.577 0.320 O04 WS6 1 WS6 C04 C04 C 0 1 N N N 1.127 4.063 57.407 2.095 -1.375 0.135 C04 WS6 2 WS6 N03 N03 N 0 1 N N N 1.368 5.246 57.999 3.286 -0.738 0.113 N03 WS6 3 WS6 C02 C02 C 0 1 N N N 2.223 6.167 57.480 3.349 0.605 -0.097 C02 WS6 4 WS6 N02 N02 N 0 1 N N N 2.443 7.359 58.126 4.570 1.216 -0.109 N02 WS6 5 WS6 N01 N01 N 0 1 N N N 2.910 5.917 56.323 2.266 1.337 -0.289 N01 WS6 6 WS6 C01 C01 C 0 1 N N N 2.762 4.765 55.617 1.059 0.786 -0.283 C01 WS6 7 WS6 C4A C4A C 0 1 N N N 1.833 3.751 56.131 0.918 -0.606 -0.071 C4A WS6 8 WS6 N05 N05 N 0 1 N N N 1.650 2.608 55.446 -0.290 -1.170 -0.084 N05 WS6 9 WS6 N10 N10 N 0 1 N N N 3.443 4.519 54.502 -0.080 1.533 -0.488 N10 WS6 10 WS6 C9A C9A C 0 1 N N S 3.236 3.311 53.716 -1.316 1.044 0.141 C9A WS6 11 WS6 C09 C09 C 0 1 N N N 4.524 2.569 53.392 -2.529 1.669 -0.550 C09 WS6 12 WS6 C11 C11 C 0 1 N N N 2.452 3.756 52.499 -1.320 1.417 1.625 C11 WS6 13 WS6 C5A C5A C 0 1 N N N 2.318 2.336 54.314 -1.389 -0.456 -0.037 C5A WS6 14 WS6 C06 C06 C 0 1 N N N 2.103 1.066 53.530 -2.636 -1.090 -0.157 C06 WS6 15 WS6 O06 O06 O 0 1 N N N 0.971 0.582 53.463 -2.652 -2.299 -0.275 O06 WS6 16 WS6 C07 C07 C 0 1 N N N 3.259 0.432 52.781 -3.943 -0.370 -0.147 C07 WS6 17 WS6 C08 C08 C 0 1 N N N 4.286 1.481 52.341 -3.799 1.130 0.105 C08 WS6 18 WS6 H021 H021 H 0 0 N N N 3.092 8.020 57.749 5.376 0.693 0.030 H021 WS6 19 WS6 H022 H022 H 0 0 N N N 1.954 7.566 58.973 4.633 2.173 -0.258 H022 WS6 20 WS6 H10 H10 H 0 1 N N N 3.259 5.286 53.888 -0.067 2.343 -1.022 H10 WS6 21 WS6 H091 H091 H 0 0 N N N 5.264 3.286 53.006 -2.494 2.753 -0.442 H091 WS6 22 WS6 H092 H092 H 0 0 N N N 4.910 2.103 54.310 -2.523 1.405 -1.608 H092 WS6 23 WS6 H111 H111 H 0 0 N N N 2.256 2.889 51.851 -1.266 2.501 1.728 H111 WS6 24 WS6 H112 H112 H 0 0 N N N 1.497 4.198 52.820 -2.237 1.053 2.088 H112 WS6 25 WS6 H113 H113 H 0 0 N N N 3.034 4.505 51.942 -0.460 0.962 2.116 H113 WS6 26 WS6 H081 H081 H 0 0 N N N 3.925 1.959 51.419 -3.760 1.327 1.176 H081 WS6 27 WS6 H082 H082 H 0 0 N N N 5.241 0.973 52.141 -4.664 1.640 -0.319 H082 WS6 28 WS6 H071 H071 H 0 0 N N N 3.753 -0.298 53.438 -4.440 -0.534 -1.103 H071 WS6 29 WS6 H072 H072 H 0 0 N N N 2.869 -0.082 51.890 -4.566 -0.786 0.645 H072 WS6 30 WS6 H03 H03 H 0 1 N N N 0.899 5.457 58.857 4.103 -1.242 0.249 H03 WS6 31 # 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 WS6 O04 C04 DOUB N N 1 WS6 C04 N03 SING N N 2 WS6 C04 C4A SING N N 3 WS6 N03 C02 SING N N 4 WS6 C02 N02 SING N N 5 WS6 C02 N01 DOUB N N 6 WS6 N01 C01 SING N N 7 WS6 C01 C4A DOUB N N 8 WS6 C01 N10 SING N N 9 WS6 C4A N05 SING N N 10 WS6 N05 C5A DOUB N N 11 WS6 N10 C9A SING N N 12 WS6 C9A C09 SING N N 13 WS6 C9A C11 SING N N 14 WS6 C9A C5A SING N N 15 WS6 C09 C08 SING N N 16 WS6 C5A C06 SING N N 17 WS6 C06 O06 DOUB N N 18 WS6 C06 C07 SING N N 19 WS6 C07 C08 SING N N 20 WS6 N02 H021 SING N N 21 WS6 N02 H022 SING N N 22 WS6 N10 H10 SING N N 23 WS6 C09 H091 SING N N 24 WS6 C09 H092 SING N N 25 WS6 C11 H111 SING N N 26 WS6 C11 H112 SING N N 27 WS6 C11 H113 SING N N 28 WS6 C08 H081 SING N N 29 WS6 C08 H082 SING N N 30 WS6 C07 H071 SING N N 31 WS6 C07 H072 SING N N 32 WS6 N03 H03 SING N N 33 # 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 WS6 SMILES ACDLabs 12.01 "O=C2C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C" WS6 InChI InChI 1.03 "InChI=1S/C11H13N5O2/c1-11-4-2-3-5(17)7(11)13-6-8(16-11)14-10(12)15-9(6)18/h2-4H2,1H3,(H4,12,14,15,16,18)/t11-/m0/s1" WS6 InChIKey InChI 1.03 FFUUFCSJQNSUEJ-NSHDSACASA-N WS6 SMILES_CANONICAL CACTVS 3.385 "C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O" WS6 SMILES CACTVS 3.385 "C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O" WS6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N" WS6 SMILES "OpenEye OEToolkits" 1.7.6 "CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=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 WS6 "SYSTEMATIC NAME" ACDLabs 12.01 "(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione" WS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-9a-methyl-7,8,9,10-tetrahydro-3H-benzo[g]pteridine-4,6-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WS6 "Create component" 2014-03-20 EBI WS6 "Initial release" 2014-05-28 RCSB #