data_GMV # _chem_comp.id GMV _chem_comp.name "GUANOSINE-5'-PHOSPHOVANADATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N5 O12 P V" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 481.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GMV _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 4BRL _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 GMV VB VB V 0 1 N N N 62.795 1.380 8.564 5.692 -0.854 -0.381 VB GMV 1 GMV O1B O1B O 0 1 N N N 64.031 1.246 9.713 6.163 0.907 -0.136 O1B GMV 2 GMV O2B O2B O 0 1 N N N 63.256 2.169 7.090 5.010 -1.829 1.023 O2B GMV 3 GMV O3B O3B O 0 1 N N N 61.034 0.937 9.012 5.901 -1.641 -2.031 O3B GMV 4 GMV O4B O4B O 0 1 N N N 62.275 3.330 9.397 7.394 -1.375 0.083 O4B GMV 5 GMV PA PA P 0 1 N N N 62.094 -1.490 7.058 3.215 0.480 0.308 PA GMV 6 GMV O1A O1A O 0 1 N N N 62.703 -2.005 5.799 3.973 1.708 0.637 O1A GMV 7 GMV O2A O2A O 0 1 N N N 60.697 -0.924 6.851 3.089 -0.441 1.622 O2A GMV 8 GMV O3A O3A O 0 1 N N N 63.039 -0.428 7.720 3.989 -0.334 -0.846 O3A GMV 9 GMV "O5'" "O5'" O 0 1 N N N 62.013 -2.657 8.128 1.745 0.880 -0.211 "O5'" GMV 10 GMV "C5'" "C5'" C 0 1 N N N 61.183 -3.853 7.989 0.849 1.698 0.543 "C5'" GMV 11 GMV "C4'" "C4'" C 0 1 N N R 61.723 -4.834 8.989 -0.455 1.881 -0.237 "C4'" GMV 12 GMV "O4'" "O4'" O 0 1 N N N 61.009 -6.071 8.797 -1.141 0.622 -0.343 "O4'" GMV 13 GMV "C3'" "C3'" C 0 1 N N S 63.218 -5.152 8.736 -1.386 2.849 0.518 "C3'" GMV 14 GMV "O3'" "O3'" O 0 1 N N N 63.927 -5.302 9.984 -1.680 3.991 -0.288 "O3'" GMV 15 GMV "C2'" "C2'" C 0 1 N N R 63.189 -6.475 8.011 -2.670 2.020 0.771 "C2'" GMV 16 GMV "O2'" "O2'" O 0 1 N N N 64.377 -7.267 8.189 -3.839 2.815 0.562 "O2'" GMV 17 GMV "C1'" "C1'" C 0 1 N N R 61.923 -7.128 8.544 -2.556 0.909 -0.303 "C1'" GMV 18 GMV N9 N9 N 0 1 Y N N 61.412 -7.974 7.470 -3.312 -0.279 0.102 N9 GMV 19 GMV C8 C8 C 0 1 Y N N 60.951 -7.615 6.233 -2.832 -1.335 0.822 C8 GMV 20 GMV N7 N7 N 0 1 Y N N 60.605 -8.745 5.544 -3.776 -2.212 1.000 N7 GMV 21 GMV C5 C5 C 0 1 Y N N 60.841 -9.850 6.335 -4.914 -1.773 0.408 C5 GMV 22 GMV C6 C6 C 0 1 N N N 60.701 -11.351 6.228 -6.223 -2.295 0.281 C6 GMV 23 GMV O6 O6 O 0 1 N N N 60.245 -11.842 5.161 -6.516 -3.372 0.772 O6 GMV 24 GMV N1 N1 N 0 1 N N N 61.067 -12.161 7.279 -7.140 -1.570 -0.396 N1 GMV 25 GMV C2 C2 C 0 1 N N N 61.567 -11.594 8.423 -6.801 -0.367 -0.940 C2 GMV 26 GMV N2 N2 N 0 1 N N N 61.899 -12.371 9.442 -7.753 0.348 -1.622 N2 GMV 27 GMV N3 N3 N 0 1 N N N 61.704 -10.209 8.614 -5.589 0.129 -0.829 N3 GMV 28 GMV C4 C4 C 0 1 Y N N 61.373 -9.329 7.615 -4.630 -0.530 -0.168 C4 GMV 29 GMV H1B H1B H 0 1 N N N 63.699 0.805 10.486 6.510 1.336 -0.930 H1B GMV 30 GMV H2B H2B H 0 1 N N N 62.511 2.203 6.502 4.792 -2.744 0.798 H2B GMV 31 GMV H3B H3B H 0 1 N N N 60.472 1.069 8.257 6.763 -2.060 -2.161 H3B GMV 32 GMV H4B H4B H 0 1 N N N 61.543 3.696 8.915 7.532 -2.332 0.065 H4B GMV 33 GMV H2A H2A H 0 1 N N N 60.456 -1.001 5.935 2.603 -1.265 1.480 H2A GMV 34 GMV "H5'1" "H5'1" H 0 0 N N N 60.131 -3.619 8.210 0.636 1.219 1.499 "H5'1" GMV 35 GMV "H5'2" "H5'2" H 0 0 N N N 61.262 -4.260 6.970 1.306 2.672 0.719 "H5'2" GMV 36 GMV "H4'" "H4'" H 0 1 N N N 61.592 -4.451 10.012 -0.240 2.270 -1.232 "H4'" GMV 37 GMV "H3'" "H3'" H 0 1 N N N 63.669 -4.373 8.104 -0.935 3.154 1.462 "H3'" GMV 38 GMV "H1'" "H1'" H 0 1 N N N 62.141 -7.713 9.450 -2.901 1.274 -1.270 "H1'" GMV 39 GMV HA HA H 0 1 N N N 64.840 -5.496 9.809 -2.263 4.634 0.139 HA GMV 40 GMV "H2'" "H2'" H 0 1 N N N 63.045 -6.277 6.939 -2.666 1.594 1.775 "H2'" GMV 41 GMV HB HB H 0 1 N N N 64.290 -8.081 7.708 -3.908 3.577 1.153 HB GMV 42 GMV H8 H8 H 0 1 N N N 60.873 -6.604 5.861 -1.821 -1.428 1.188 H8 GMV 43 GMV H1 H1 H 0 1 N N N 60.969 -13.154 7.209 -8.044 -1.907 -0.496 H1 GMV 44 GMV H21N H21N H 0 0 N N N 62.228 -11.964 10.294 -8.653 -0.005 -1.712 H21N GMV 45 GMV H22N H22N H 0 0 N N N 61.821 -13.365 9.360 -7.527 1.206 -2.015 H22N GMV 46 # 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 GMV VB O1B SING N N 1 GMV VB O2B SING N N 2 GMV VB O3B SING N N 3 GMV VB O4B SING N N 4 GMV VB O3A SING N N 5 GMV O3A PA SING N N 6 GMV PA O1A DOUB N N 7 GMV PA O2A SING N N 8 GMV PA "O5'" SING N N 9 GMV "O5'" "C5'" SING N N 10 GMV "C5'" "C4'" SING N N 11 GMV "C4'" "O4'" SING N N 12 GMV "C4'" "C3'" SING N N 13 GMV "O4'" "C1'" SING N N 14 GMV "C3'" "O3'" SING N N 15 GMV "C3'" "C2'" SING N N 16 GMV "C2'" "O2'" SING N N 17 GMV "C2'" "C1'" SING N N 18 GMV "C1'" N9 SING N N 19 GMV N9 C8 SING Y N 20 GMV N9 C4 SING Y N 21 GMV C8 N7 DOUB Y N 22 GMV N7 C5 SING Y N 23 GMV C5 C6 SING N N 24 GMV C5 C4 DOUB Y N 25 GMV C6 O6 DOUB N N 26 GMV C6 N1 SING N N 27 GMV N1 C2 SING N N 28 GMV C2 N2 SING N N 29 GMV C2 N3 DOUB N N 30 GMV C4 N3 SING N N 31 GMV O1B H1B SING N N 32 GMV O2B H2B SING N N 33 GMV O3B H3B SING N N 34 GMV O4B H4B SING N N 35 GMV O2A H2A SING N N 36 GMV "C5'" "H5'1" SING N N 37 GMV "C5'" "H5'2" SING N N 38 GMV "C4'" "H4'" SING N N 39 GMV "C3'" "H3'" SING N N 40 GMV "C1'" "H1'" SING N N 41 GMV "O3'" HA SING N N 42 GMV "C2'" "H2'" SING N N 43 GMV "O2'" HB SING N N 44 GMV C8 H8 SING N N 45 GMV N1 H1 SING N N 46 GMV N2 H21N SING N N 47 GMV N2 H22N SING N N 48 # 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 GMV SMILES ACDLabs 12.01 "O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O" GMV InChI InChI 1.03 "InChI=1S/C10H14N5O8P.4H2O.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;;;;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);4*1H2;/q;;;;;+5/p-5/t3-,5-,6-,9-;;;;;/m1...../s1" GMV InChIKey InChI 1.03 BCICKRMJBANRAL-LTPGDGGNSA-I GMV SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C@@H](O)[C@H]3O" GMV SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[V](O)(O)(O)O)[CH](O)[CH]3O" GMV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N=C(NC2=O)N" GMV SMILES "OpenEye OEToolkits" 1.9.2 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O[V](O)(O)(O)O)O)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 GMV "SYSTEMATIC NAME" ACDLabs 12.01 ;vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]guanosine (1:4:1) ; GMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-tetrakis(oxidanyl)vanadium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GMV "Create component" 2013-06-04 EBI GMV "Other modification" 2013-06-14 EBI GMV "Initial release" 2013-07-17 RCSB GMV "Modify descriptor" 2014-09-05 RCSB #