data_AD9
# 
_chem_comp.id                                    AD9 
_chem_comp.name                                  "ADP METAVANADATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H16 N5 O13 P2 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-25 
_chem_comp.pdbx_modified_date                    2009-01-09 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        527.149 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AD9 
_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        2JJ9 
_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 
AD9 VG     VG     V 0 1 N N N 63.474 40.173 -28.255 63.474 40.173 -28.255 VG     AD9 1  
AD9 O1G    O1G    O 0 1 N N N 63.583 38.692 -28.857 63.583 38.692 -28.857 O1G    AD9 2  
AD9 O2G    O2G    O 0 1 N N N 64.541 41.182 -29.056 64.541 41.182 -29.056 O2G    AD9 3  
AD9 O3G    O3G    O 0 1 N N N 61.810 40.809 -28.151 61.810 40.809 -28.151 O3G    AD9 4  
AD9 PB     PB     P 0 1 N N R 64.930 39.588 -25.394 64.930 39.588 -25.394 PB     AD9 5  
AD9 O1B    O1B    O 0 1 N N N 66.456 40.253 -25.616 66.456 40.253 -25.616 O1B    AD9 6  
AD9 O2B    O2B    O 0 1 N N N 64.954 38.034 -25.113 64.954 38.034 -25.113 O2B    AD9 7  
AD9 O3B    O3B    O 0 1 N N N 64.287 40.076 -26.683 64.287 40.076 -26.683 O3B    AD9 8  
AD9 PA     PA     P 0 1 N N S 65.172 41.519 -23.150 65.172 41.519 -23.150 PA     AD9 9  
AD9 O1A    O1A    O 0 1 N N N 66.593 41.160 -22.688 66.593 41.160 -22.688 O1A    AD9 10 
AD9 O2A    O2A    O 0 1 N N N 65.029 42.933 -24.096 65.029 42.933 -24.096 O2A    AD9 11 
AD9 O3A    O3A    O 0 1 N N N 64.413 40.400 -24.074 64.413 40.400 -24.074 O3A    AD9 12 
AD9 "O5'"  "O5'"  O 0 1 N N N 64.037 41.736 -22.026 64.037 41.736 -22.026 "O5'"  AD9 13 
AD9 "C5'"  "C5'"  C 0 1 N N N 62.828 42.559 -22.116 62.828 42.559 -22.116 "C5'"  AD9 14 
AD9 "C4'"  "C4'"  C 0 1 N N R 62.631 43.289 -20.818 62.631 43.289 -20.818 "C4'"  AD9 15 
AD9 "O4'"  "O4'"  O 0 1 N N N 62.638 42.293 -19.742 62.638 42.293 -19.742 "O4'"  AD9 16 
AD9 "C3'"  "C3'"  C 0 1 N N S 63.802 44.197 -20.405 63.802 44.197 -20.405 "C3'"  AD9 17 
AD9 "O3'"  "O3'"  O 0 1 N N N 63.765 45.465 -21.120 63.765 45.465 -21.120 "O3'"  AD9 18 
AD9 "C2'"  "C2'"  C 0 1 N N R 63.556 44.342 -18.886 63.556 44.342 -18.886 "C2'"  AD9 19 
AD9 "O2'"  "O2'"  O 0 1 N N N 62.364 45.129 -18.599 62.364 45.129 -18.599 "O2'"  AD9 20 
AD9 "C1'"  "C1'"  C 0 1 N N R 63.218 42.862 -18.519 63.218 42.862 -18.519 "C1'"  AD9 21 
AD9 N9     N9     N 0 1 Y N N 64.369 42.056 -18.094 64.369 42.056 -18.094 N9     AD9 22 
AD9 C8     C8     C 0 1 Y N N 64.930 40.916 -18.715 64.930 40.916 -18.715 C8     AD9 23 
AD9 N7     N7     N 0 1 Y N N 65.959 40.422 -18.058 65.959 40.422 -18.058 N7     AD9 24 
AD9 C5     C5     C 0 1 Y N N 66.105 41.252 -16.946 66.105 41.252 -16.946 C5     AD9 25 
AD9 C6     C6     C 0 1 Y N N 67.016 41.259 -15.845 67.016 41.259 -15.845 C6     AD9 26 
AD9 N6     N6     N 0 1 N N N 68.002 40.334 -15.695 68.002 40.334 -15.695 N6     AD9 27 
AD9 N1     N1     N 0 1 Y N N 66.889 42.243 -14.887 66.889 42.243 -14.887 N1     AD9 28 
AD9 C2     C2     C 0 1 Y N N 65.903 43.184 -15.009 65.903 43.184 -15.009 C2     AD9 29 
AD9 C4     C4     C 0 1 Y N N 65.129 42.278 -16.954 65.129 42.278 -16.954 C4     AD9 30 
AD9 N3     N3     N 0 1 Y N N 64.987 43.264 -16.010 64.987 43.264 -16.010 N3     AD9 31 
AD9 H2G1   1H2G   H 0 0 N N N 64.206 41.373 -29.924 64.206 41.373 -29.924 H2G1   AD9 32 
AD9 H3G1   1H3G   H 0 0 N N N 61.570 40.922 -27.239 61.570 40.922 -27.239 H3G1   AD9 33 
AD9 H2B    H2B    H 0 1 N N N 64.959 37.563 -25.938 64.959 37.563 -25.938 H2B    AD9 34 
AD9 H2A    H2A    H 0 1 N N N 65.002 43.694 -23.527 65.002 43.694 -23.527 H2A    AD9 35 
AD9 "H5'1" "1H5'" H 0 0 N N N 62.937 43.286 -22.935 62.937 43.286 -22.935 "H5'1" AD9 36 
AD9 "H5'2" "2H5'" H 0 0 N N N 61.957 41.917 -22.315 61.957 41.917 -22.315 "H5'2" AD9 37 
AD9 "H4'"  "H4'"  H 0 1 N N N 61.713 43.878 -20.960 61.713 43.878 -20.959 "H4'"  AD9 38 
AD9 "H3'"  "H3'"  H 0 1 N N N 64.801 43.802 -20.641 64.801 43.802 -20.641 "H3'"  AD9 39 
AD9 "H1'"  "H1'"  H 0 1 N N N 62.543 42.850 -17.651 62.543 42.850 -17.651 "H1'"  AD9 40 
AD9 HA     HA     H 0 1 N N N 63.757 46.181 -20.496 63.757 46.181 -20.496 HA     AD9 41 
AD9 "H2'"  "H2'"  H 0 1 N N N 64.394 44.822 -18.359 64.394 44.822 -18.359 "H2'"  AD9 42 
AD9 HB     HB     H 0 1 N N N 62.314 45.300 -17.666 62.314 45.300 -17.666 HB     AD9 43 
AD9 H8     H8     H 0 1 N N N 64.553 40.493 -19.635 64.553 40.493 -19.635 H8     AD9 44 
AD9 H6N1   1H6N   H 0 0 N N N 68.386 40.107 -16.590 68.386 40.107 -16.590 H6N1   AD9 45 
AD9 H6N2   2H6N   H 0 0 N N N 68.722 40.706 -15.109 68.721 40.706 -15.109 H6N2   AD9 46 
AD9 H2     H2     H 0 1 N N N 65.847 43.936 -14.235 65.847 43.936 -14.235 H2     AD9 47 
# 
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 
AD9 VG    O1G    DOUB N N 1  
AD9 VG    O2G    SING N N 2  
AD9 VG    O3G    SING N N 3  
AD9 VG    O3B    SING N N 4  
AD9 PB    O1B    DOUB N N 5  
AD9 PB    O2B    SING N N 6  
AD9 PB    O3B    SING N N 7  
AD9 PB    O3A    SING N N 8  
AD9 PA    O1A    DOUB N N 9  
AD9 PA    O2A    SING N N 10 
AD9 PA    O3A    SING N N 11 
AD9 PA    "O5'"  SING N N 12 
AD9 "O5'" "C5'"  SING N N 13 
AD9 "C5'" "C4'"  SING N N 14 
AD9 "C4'" "O4'"  SING N N 15 
AD9 "C4'" "C3'"  SING N N 16 
AD9 "O4'" "C1'"  SING N N 17 
AD9 "C3'" "O3'"  SING N N 18 
AD9 "C3'" "C2'"  SING N N 19 
AD9 "C2'" "O2'"  SING N N 20 
AD9 "C2'" "C1'"  SING N N 21 
AD9 "C1'" N9     SING N N 22 
AD9 N9    C8     SING N N 23 
AD9 N9    C4     SING N N 24 
AD9 C8    N7     DOUB N N 25 
AD9 N7    C5     SING N N 26 
AD9 C5    C6     SING N N 27 
AD9 C5    C4     DOUB N N 28 
AD9 C6    N6     SING N N 29 
AD9 C6    N1     DOUB N N 30 
AD9 N1    C2     SING N N 31 
AD9 C2    N3     DOUB N N 32 
AD9 C4    N3     SING N N 33 
AD9 O2G   H2G1   SING N N 34 
AD9 O3G   H3G1   SING Y N 35 
AD9 O2B   H2B    SING Y N 36 
AD9 O2A   H2A    SING Y N 37 
AD9 "C5'" "H5'1" SING N N 38 
AD9 "C5'" "H5'2" SING Y N 39 
AD9 "C4'" "H4'"  SING Y N 40 
AD9 "C3'" "H3'"  SING Y N 41 
AD9 "C1'" "H1'"  SING N N 42 
AD9 "O3'" HA     SING Y N 43 
AD9 "C2'" "H2'"  SING N N 44 
AD9 "O2'" HB     SING N N 45 
AD9 C8    H8     SING Y N 46 
AD9 N6    H6N1   SING Y N 47 
AD9 N6    H6N2   SING N N 48 
AD9 C2    H2     SING Y N 49 
# 
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 
AD9 SMILES           ACDLabs              10.04 O=[V](O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O 
AD9 InChI            InChI                1.02b 
;InChI=1/C10H15N5O10P2.2H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);2*1H2;;/q;;;;+3/p-3/t4-,6-,7-,10-;;;;/m1..../s1/fC10H14N5O10P2.2HO.O.V/h18,21H,11H2;2*1h;;/q3*-1;;m/rC10H16N5O13P2V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-29(18,19)27-30(20,21)28-31(22,23)24/h2-4,6-7,10,16-17,22-23H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h18,20H,11H2
;
AD9 InChIKey         InChI                1.02b XLVFTLJPBLXCED-WILOOTHODJ 
AD9 SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[V](O)(O)=O)[C@@H](O)[C@H]3O 
AD9 SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)=O)[CH](O)[CH]3O 
AD9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O)(O)O)O)O)N 
AD9 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)O)O)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 
AD9 "SYSTEMATIC NAME" ACDLabs              10.04 (adenosinato)(dihydroxy)oxovanadium                                                                                                           
AD9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-dihydroxy-oxo-vanadium 
# 
