data_WS7 # _chem_comp.id WS7 _chem_comp.name "(9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N5 O" _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 233.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WS7 _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 4CUM _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 WS7 O04 O04 O 0 1 N N N 0.042 3.829 57.647 2.000 -2.583 0.098 O04 WS7 1 WS7 C04 C04 C 0 1 N N N 0.921 4.563 57.135 2.008 -1.365 0.034 C04 WS7 2 WS7 N03 N03 N 0 1 N N N 1.188 5.778 57.659 3.169 -0.690 -0.095 N03 WS7 3 WS7 C02 C02 C 0 1 N N N 2.121 6.629 57.153 3.171 0.669 -0.166 C02 WS7 4 WS7 N02 N02 N 0 1 N N N 2.319 7.846 57.755 4.362 1.329 -0.301 N02 WS7 5 WS7 N01 N01 N 0 1 N N N 2.855 6.282 56.057 2.054 1.364 -0.107 N01 WS7 6 WS7 C1A C1A C 0 1 N N N 2.691 5.082 55.426 0.868 0.763 0.024 C1A WS7 7 WS7 C4A C4A C 0 1 N N N 1.690 4.129 55.931 0.799 -0.632 0.086 C4A WS7 8 WS7 N05 N05 N 0 1 N N N 1.682 2.881 55.418 -0.385 -1.301 0.187 N05 WS7 9 WS7 N10 N10 N 0 1 N N N 3.397 4.711 54.361 -0.282 1.526 0.097 N10 WS7 10 WS7 C9A C9A C 0 1 N N S 2.933 3.660 53.458 -1.558 0.817 0.281 C9A WS7 11 WS7 C09 C09 C 0 1 N N N 4.143 2.979 52.773 -2.488 1.228 -0.861 C09 WS7 12 WS7 C10 C10 C 0 1 N N N 2.039 4.369 52.472 -2.183 1.288 1.596 C10 WS7 13 WS7 C5A C5A C 0 1 N N N 2.057 2.662 54.151 -1.516 -0.697 0.261 C5A WS7 14 WS7 C06 C06 C 0 1 N N N 1.568 1.424 53.414 -2.815 -1.462 0.321 C06 WS7 15 WS7 C07 C07 C 0 1 N N N 2.520 1.022 52.272 -3.729 -0.947 -0.798 C07 WS7 16 WS7 C08 C08 C 0 1 N N N 3.971 1.480 52.483 -3.857 0.576 -0.664 C08 WS7 17 WS7 H021 H021 H 0 0 N N N 3.002 8.479 57.390 5.192 0.828 -0.346 H021 WS7 18 WS7 H022 H022 H 0 0 N N N 1.781 8.100 58.559 4.377 2.297 -0.353 H022 WS7 19 WS7 H10 H10 H 0 1 N N N 3.513 5.531 53.801 -0.250 2.493 0.029 H10 WS7 20 WS7 H091 H091 H 0 0 N N N 4.326 3.492 51.817 -2.599 2.313 -0.866 H091 WS7 21 WS7 H092 H092 H 0 0 N N N 5.018 3.101 53.428 -2.063 0.902 -1.811 H092 WS7 22 WS7 H101 H101 H 0 0 N N N 1.642 3.642 51.748 -2.356 2.363 1.551 H101 WS7 23 WS7 H102 H102 H 0 0 N N N 1.205 4.844 53.009 -3.132 0.773 1.752 H102 WS7 24 WS7 H103 H103 H 0 0 N N N 2.618 5.138 51.940 -1.508 1.062 2.421 H103 WS7 25 WS7 H081 H081 H 0 0 N N N 4.540 1.241 51.572 -4.245 0.839 0.320 H081 WS7 26 WS7 H082 H082 H 0 0 N N N 4.386 0.918 53.333 -4.544 0.937 -1.429 H082 WS7 27 WS7 H061 H061 H 0 0 N N N 1.497 0.590 54.128 -2.622 -2.525 0.177 H061 WS7 28 WS7 H062 H062 H 0 0 N N N 0.574 1.631 52.992 -3.291 -1.301 1.288 H062 WS7 29 WS7 H071 H071 H 0 0 N N N 2.512 -0.074 52.184 -3.303 -1.210 -1.766 H071 WS7 30 WS7 H072 H072 H 0 0 N N N 2.148 1.468 51.338 -4.715 -1.401 -0.699 H072 WS7 31 WS7 H03 H03 H 0 1 N N N 0.671 6.069 58.464 4.007 -1.176 -0.136 H03 WS7 32 # 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 WS7 O04 C04 DOUB N N 1 WS7 C04 N03 SING N N 2 WS7 C04 C4A SING N N 3 WS7 N03 C02 SING N N 4 WS7 C02 N02 SING N N 5 WS7 C02 N01 DOUB N N 6 WS7 N01 C1A SING N N 7 WS7 C1A C4A DOUB N N 8 WS7 C1A N10 SING N N 9 WS7 C4A N05 SING N N 10 WS7 N05 C5A DOUB N N 11 WS7 N10 C9A SING N N 12 WS7 C9A C09 SING N N 13 WS7 C9A C10 SING N N 14 WS7 C9A C5A SING N N 15 WS7 C09 C08 SING N N 16 WS7 C5A C06 SING N N 17 WS7 C06 C07 SING N N 18 WS7 C07 C08 SING N N 19 WS7 N02 H021 SING N N 20 WS7 N02 H022 SING N N 21 WS7 N10 H10 SING N N 22 WS7 C09 H091 SING N N 23 WS7 C09 H092 SING N N 24 WS7 C10 H101 SING N N 25 WS7 C10 H102 SING N N 26 WS7 C10 H103 SING N N 27 WS7 C08 H081 SING N N 28 WS7 C08 H082 SING N N 29 WS7 C06 H061 SING N N 30 WS7 C06 H062 SING N N 31 WS7 C07 H071 SING N N 32 WS7 C07 H072 SING N N 33 WS7 N03 H03 SING N N 34 # 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 WS7 SMILES ACDLabs 12.01 "O=C2C=3N=C1CCCCC1(NC=3N=C(N)N2)C" WS7 InChI InChI 1.03 "InChI=1S/C11H15N5O/c1-11-5-3-2-4-6(11)13-7-8(16-11)14-10(12)15-9(7)17/h2-5H2,1H3,(H4,12,14,15,16,17)/t11-/m0/s1" WS7 InChIKey InChI 1.03 XYPFLEQXXSUWGL-NSHDSACASA-N WS7 SMILES_CANONICAL CACTVS 3.385 "C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O" WS7 SMILES CACTVS 3.385 "C[C]12CCCCC1=NC3=C(N2)N=C(N)NC3=O" WS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC12CCCCC1=NC3=C(N2)N=C(NC3=O)N" WS7 SMILES "OpenEye OEToolkits" 1.7.6 "CC12CCCCC1=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 WS7 "SYSTEMATIC NAME" ACDLabs 12.01 "(9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one" WS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-9a-methyl-3,6,7,8,9,10-hexahydrobenzo[g]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 WS7 "Create component" 2014-03-20 EBI WS7 "Initial release" 2014-05-28 RCSB #