data_Q61 # _chem_comp.id Q61 _chem_comp.name "guanosine-5'-monophosphate-2',3'-vanadate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N5 O10 P V" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-24 _chem_comp.pdbx_modified_date 2019-12-13 _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 444.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q61 _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 Y _chem_comp.pdbx_model_coordinates_db_code 6UEY _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 Q61 "C1'" C1 C 0 1 N N R 215.562 140.779 139.206 ? ? ? "C1'" Q61 1 Q61 C2 C2 C 0 1 N N N 212.897 143.264 141.586 ? ? ? C2 Q61 2 Q61 "C2'" C3 C 0 1 N N R 215.130 140.300 137.811 ? ? ? "C2'" Q61 3 Q61 "C3'" C4 C 0 1 N N R 216.232 139.349 137.355 ? ? ? "C3'" Q61 4 Q61 C4 C5 C 0 1 Y N N 214.700 142.944 140.137 ? ? ? C4 Q61 5 Q61 "C4'" C6 C 0 1 N N R 217.328 139.442 138.410 ? ? ? "C4'" Q61 6 Q61 C5 C7 C 0 1 Y N N 215.016 144.349 140.021 ? ? ? C5 Q61 7 Q61 "C5'" C8 C 0 1 N N N 218.602 140.122 137.957 ? ? ? "C5'" Q61 8 Q61 C6 C9 C 0 1 N N N 214.193 145.335 140.766 ? ? ? C6 Q61 9 Q61 C8 C10 C 0 1 Y N N 216.500 143.273 138.749 ? ? ? C8 Q61 10 Q61 N1 N1 N 0 1 N N N 213.123 144.686 141.543 ? ? ? N1 Q61 11 Q61 N2 N2 N 0 1 N N N 211.843 142.774 142.344 ? ? ? N2 Q61 12 Q61 N3 N3 N 0 1 N N N 213.653 142.338 140.903 ? ? ? N3 Q61 13 Q61 N7 N4 N 0 1 Y N N 216.162 144.549 139.148 ? ? ? N7 Q61 14 Q61 N9 N5 N 0 1 Y N N 215.676 142.233 139.322 ? ? ? N9 Q61 15 Q61 O1V O1 O 0 1 N N N 212.826 137.811 135.997 ? ? ? O1V Q61 16 Q61 "O2'" O2 O 0 1 N N N 213.822 139.762 137.815 ? ? ? "O2'" Q61 17 Q61 O2V O3 O 0 1 N N N 212.636 137.398 138.476 ? ? ? O2V Q61 18 Q61 "O3'" O4 O 0 1 N N N 215.703 138.031 137.280 ? ? ? "O3'" Q61 19 Q61 "O4'" O5 O 0 1 N N N 216.780 140.154 139.541 ? ? ? "O4'" Q61 20 Q61 "O5'" O6 O 0 1 N N N 218.393 141.505 137.678 ? ? ? "O5'" Q61 21 Q61 O6 O7 O 0 1 N N N 214.349 146.630 140.766 ? ? ? O6 Q61 22 Q61 OP1 O8 O 0 1 N N N 220.428 141.671 136.126 ? ? ? OP1 Q61 23 Q61 OP2 O9 O 0 1 N N N 218.960 143.848 136.765 ? ? ? OP2 Q61 24 Q61 P P1 P 0 1 N N N 219.568 142.455 137.161 ? ? ? P Q61 25 Q61 V V1 V 0 1 N N N 213.720 137.818 137.357 ? ? ? V Q61 26 Q61 H1 H1 H 0 1 N N N 214.790 140.444 139.914 ? ? ? H1 Q61 27 Q61 H2 H2 H 0 1 N N N 215.152 141.174 137.144 ? ? ? H2 Q61 28 Q61 H3 H3 H 0 1 N N N 216.625 139.676 136.381 ? ? ? H3 Q61 29 Q61 H4 H4 H 0 1 N N N 217.582 138.419 138.723 ? ? ? H4 Q61 30 Q61 H5 H5 H 0 1 N N N 218.966 139.626 137.045 ? ? ? H5 Q61 31 Q61 H6 H6 H 0 1 N N N 219.357 140.029 138.751 ? ? ? H6 Q61 32 Q61 H7 H7 H 0 1 N N N 217.311 143.068 138.066 ? ? ? H7 Q61 33 Q61 H8 H8 H 0 1 N N N 212.513 145.272 142.076 ? ? ? H8 Q61 34 Q61 H9 H9 H 0 1 N N N 211.664 141.791 142.375 ? ? ? H9 Q61 35 Q61 H10 H10 H 0 1 N N N 211.263 143.404 142.860 ? ? ? H10 Q61 36 Q61 H14 H14 H 0 1 N N N 219.209 144.061 135.873 ? ? ? H14 Q61 37 Q61 OP3 OP3 O 0 1 N Y N 220.517 142.663 138.439 ? ? ? OP3 Q61 38 Q61 H11 H11 H 0 1 N N N 221.365 142.268 138.272 ? ? ? H11 Q61 39 # # 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 Q61 O1V V DOUB N N 1 Q61 OP1 P DOUB N N 2 Q61 OP2 P SING N N 3 Q61 P "O5'" SING N N 4 Q61 "O3'" "C3'" SING N N 5 Q61 "O3'" V SING N N 6 Q61 "C3'" "C2'" SING N N 7 Q61 "C3'" "C4'" SING N N 8 Q61 V "O2'" SING N N 9 Q61 V O2V SING N N 10 Q61 "O5'" "C5'" SING N N 11 Q61 "C2'" "O2'" SING N N 12 Q61 "C2'" "C1'" SING N N 13 Q61 "C5'" "C4'" SING N N 14 Q61 "C4'" "O4'" SING N N 15 Q61 C8 N7 DOUB Y N 16 Q61 C8 N9 SING Y N 17 Q61 N7 C5 SING Y N 18 Q61 "C1'" N9 SING N N 19 Q61 "C1'" "O4'" SING N N 20 Q61 N9 C4 SING Y N 21 Q61 C5 C4 DOUB Y N 22 Q61 C5 C6 SING N N 23 Q61 C4 N3 SING N N 24 Q61 O6 C6 DOUB N N 25 Q61 C6 N1 SING N N 26 Q61 N3 C2 DOUB N N 27 Q61 N1 C2 SING N N 28 Q61 C2 N2 SING N N 29 Q61 "C1'" H1 SING N N 30 Q61 "C2'" H2 SING N N 31 Q61 "C3'" H3 SING N N 32 Q61 "C4'" H4 SING N N 33 Q61 "C5'" H5 SING N N 34 Q61 "C5'" H6 SING N N 35 Q61 C8 H7 SING N N 36 Q61 N1 H8 SING N N 37 Q61 N2 H9 SING N N 38 Q61 N2 H10 SING N N 39 Q61 OP2 H14 SING N N 40 Q61 P OP3 SING N N 41 Q61 OP3 H11 SING N N 42 # # 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 Q61 SMILES ACDLabs 12.01 "C3(n2c1N=C(N)NC(c1nc2)=O)OC(C4C3O[V](=O)(O)O4)COP(=O)(O)O" Q61 InChI InChI 1.03 "InChI=1S/C10H12N5O8P.H2O.O.V/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;;/h2-3,5-6,9H,1H2,(H2,19,20,21)(H3,11,13,14,18);1H2;;/q-2;;;+3/p-1/t3-,5-,6-,9-;;;/m1.../s1" Q61 InChIKey InChI 1.03 HLNGULJSADVEQG-CYCLDIHTSA-M Q61 SMILES_CANONICAL CACTVS 3.385 "O.NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[V](=O)O[C@@H]34" Q61 SMILES CACTVS 3.385 "O.NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[V](=O)O[CH]34" Q61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[V](=O)(O4)[O])N=C(NC2=O)N" Q61 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C3C4C(C(O3)COP(=O)(O)O)O[V](=O)(O4)[O])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 Q61 "SYSTEMATIC NAME" ACDLabs 12.01 "[5'-guanylato(2-)-kappa~2~O~2'~,O~3'~](hydroxy)oxovanadium" Q61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(1~{R},5~{R},6~{R},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-$l^{1}-oxidanyl-3-oxidanylidene-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methyl dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q61 "Create component" 2019-09-24 RCSB Q61 "Initial release" 2019-12-18 RCSB ##