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 
# 
