data_AV2
# 
_chem_comp.id                                    AV2 
_chem_comp.name                                  "ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N5 O12 P2 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        509.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AV2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1M7G 
_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 
AV2 PB     PB   P 0 1 N N N 69.407 41.232 12.433 -6.212 1.141  -0.063 PB     AV2 1  
AV2 O1B    O1B  O 0 1 N N N 70.384 40.441 13.256 -5.792 2.353  0.910  O1B    AV2 2  
AV2 O2B    O2B  O 0 1 N N N 67.936 40.766 12.521 -7.463 1.591  -0.971 O2B    AV2 3  
AV2 O3B    O3B  O 0 1 N N N 69.541 42.731 12.663 -6.591 -0.036 0.750  O3B    AV2 4  
AV2 PA     PA   P 0 1 N N S 69.100 40.791 9.527  -3.978 -0.158 -0.137 PA     AV2 5  
AV2 O1A    O1A  O 0 1 N N N 68.319 39.573 9.509  -4.538 -1.667 -0.099 O1A    AV2 6  
AV2 O2A    O2A  O 0 1 N N N 68.392 42.041 9.251  -3.902 0.374  1.242  O2A    AV2 7  
AV2 O3A    O3A  O 0 1 N N N 69.903 40.952 10.923 -4.969 0.760  -1.013 O3A    AV2 8  
AV2 "O5'"  O5*  O 0 1 N N N 70.236 40.479 8.537  -2.510 -0.147 -0.798 "O5'"  AV2 9  
AV2 "C5'"  C5*  C 0 1 N N N 71.241 41.431 8.202  -1.654 -0.877 0.083  "C5'"  AV2 10 
AV2 "C4'"  C4*  C 0 1 N N R 71.812 41.065 6.838  -0.236 -0.904 -0.490 "C4'"  AV2 11 
AV2 "O4'"  O4*  O 0 1 N N N 72.655 39.888 6.900  0.331  0.425  -0.495 "O4'"  AV2 12 
AV2 "C3'"  C3*  C 0 1 N N R 70.865 40.772 5.725  0.702  -1.726 0.424  "C3'"  AV2 13 
AV2 "O3'"  O3*  O 0 1 N N N 71.211 41.506 4.524  0.746  -3.083 -0.070 "O3'"  AV2 14 
AV2 "C2'"  C2*  C 0 1 N N R 70.968 39.298 5.472  2.035  -0.971 0.377  "C2'"  AV2 15 
AV2 "O2'"  O2*  O 0 1 N N N 70.611 39.048 4.105  3.163  -1.688 -0.126 "O2'"  AV2 16 
AV2 "C1'"  C1*  C 0 1 N N R 72.374 38.981 5.802  1.761  0.229  -0.558 "C1'"  AV2 17 
AV2 N9     N9   N 0 1 Y N N 72.593 37.646 6.257  2.462  1.422  -0.077 N9     AV2 18 
AV2 C8     C8   C 0 1 Y N N 71.955 36.942 7.218  1.949  2.383  0.742  C8     AV2 19 
AV2 N7     N7   N 0 1 Y N N 72.493 35.738 7.344  2.845  3.299  0.968  N7     AV2 20 
AV2 C5     C5   C 0 1 Y N N 73.491 35.647 6.468  3.989  2.982  0.315  C5     AV2 21 
AV2 C6     C6   C 0 1 Y N N 74.419 34.663 6.131  5.252  3.584  0.186  C6     AV2 22 
AV2 N6     N6   N 0 1 N N N 74.439 33.467 6.751  5.539  4.774  0.830  N6     AV2 23 
AV2 N1     N1   N 0 1 Y N N 75.336 34.927 5.132  6.167  2.980  -0.566 N1     AV2 24 
AV2 C2     C2   C 0 1 Y N N 75.374 36.126 4.451  5.902  1.844  -1.185 C2     AV2 25 
AV2 N3     N3   N 0 1 Y N N 74.508 37.082 4.754  4.732  1.248  -1.097 N3     AV2 26 
AV2 C4     C4   C 0 1 Y N N 73.549 36.888 5.754  3.755  1.777  -0.368 C4     AV2 27 
AV2 V      V    V 0 1 N N N 71.231 40.419 2.851  2.573  -3.449 0.119  V      AV2 28 
AV2 O1V    O1V  O 0 1 N N N 72.748 39.991 2.486  2.978  -4.083 1.798  O1V    AV2 29 
AV2 O2V    O2V  O 0 1 N N N 70.185 40.024 1.714  3.104  -4.417 -1.016 O2V    AV2 30 
AV2 HOB2   2HOB H 0 0 N N N 67.318 41.266 12.000 -8.184 1.810  -0.365 HOB2   AV2 31 
AV2 HOB3   3HOB H 0 0 N N N 68.923 43.231 12.142 ?      ?      ?      HOB3   AV2 32 
AV2 HOA2   2HOA H 0 0 N N N 68.904 42.840 9.262  ?      ?      ?      HOA2   AV2 33 
AV2 "H5'1" 1H5* H 0 0 N N N 70.868 42.481 8.243  -2.024 -1.897 0.186  "H5'1" AV2 34 
AV2 "H5'2" 2H5* H 0 0 N N N 72.027 41.518 8.987  -1.642 -0.394 1.060  "H5'2" AV2 35 
AV2 "H4'"  H4*  H 0 1 N N N 72.342 42.016 6.601  -0.242 -1.318 -1.499 "H4'"  AV2 36 
AV2 "H3'"  H3*  H 0 1 N N N 69.829 41.079 6.000  0.313  -1.720 1.442  "H3'"  AV2 37 
AV2 "H2'"  H2*  H 0 1 N N N 70.285 38.656 6.076  2.251  -0.609 1.382  "H2'"  AV2 38 
AV2 "H1'"  H1*  H 0 1 N N N 73.016 39.083 4.896  2.068  -0.006 -1.578 "H1'"  AV2 39 
AV2 H8     H8   H 0 1 N N N 71.105 37.303 7.821  0.946  2.385  1.144  H8     AV2 40 
AV2 HN61   1HN6 H 0 0 N N N 75.118 32.747 6.504  6.416  5.178  0.736  HN61   AV2 41 
AV2 HN62   2HN6 H 0 0 N N N 73.507 33.058 6.672  4.861  5.207  1.373  HN62   AV2 42 
AV2 H2     H2   H 0 1 N N N 76.108 36.323 3.651  6.674  1.387  -1.786 H2     AV2 43 
AV2 HV     HV   H 0 1 N N N 70.195 39.506 0.917  ?      ?      ?      HV     AV2 44 
# 
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 
AV2 PB    O1B    DOUB N N 1  
AV2 PB    O2B    SING N N 2  
AV2 PB    O3B    SING N N 3  
AV2 PB    O3A    SING N N 4  
AV2 O2B   HOB2   SING N N 5  
AV2 O3B   HOB3   SING N N 6  
AV2 PA    O1A    DOUB N N 7  
AV2 PA    O2A    SING N N 8  
AV2 PA    O3A    SING N N 9  
AV2 PA    "O5'"  SING N N 10 
AV2 O2A   HOA2   SING N N 11 
AV2 "O5'" "C5'"  SING N N 12 
AV2 "C5'" "C4'"  SING N N 13 
AV2 "C5'" "H5'1" SING N N 14 
AV2 "C5'" "H5'2" SING N N 15 
AV2 "C4'" "O4'"  SING N N 16 
AV2 "C4'" "C3'"  SING N N 17 
AV2 "C4'" "H4'"  SING N N 18 
AV2 "O4'" "C1'"  SING N N 19 
AV2 "C3'" "O3'"  SING N N 20 
AV2 "C3'" "C2'"  SING N N 21 
AV2 "C3'" "H3'"  SING N N 22 
AV2 "O3'" V      SING N N 23 
AV2 "C2'" "O2'"  SING N N 24 
AV2 "C2'" "C1'"  SING N N 25 
AV2 "C2'" "H2'"  SING N N 26 
AV2 "O2'" V      SING N N 27 
AV2 "C1'" N9     SING N N 28 
AV2 "C1'" "H1'"  SING N N 29 
AV2 N9    C8     SING Y N 30 
AV2 N9    C4     SING Y N 31 
AV2 C8    N7     DOUB Y N 32 
AV2 C8    H8     SING N N 33 
AV2 N7    C5     SING Y N 34 
AV2 C5    C6     DOUB Y N 35 
AV2 C5    C4     SING Y N 36 
AV2 C6    N6     SING N N 37 
AV2 C6    N1     SING Y N 38 
AV2 N6    HN61   SING N N 39 
AV2 N6    HN62   SING N N 40 
AV2 N1    C2     DOUB Y N 41 
AV2 C2    N3     SING Y N 42 
AV2 C2    H2     SING N N 43 
AV2 N3    C4     DOUB Y N 44 
AV2 V     O1V    DOUB N N 45 
AV2 V     O2V    SING N N 46 
AV2 O2V   HV     SING N N 47 
# 
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 
AV2 SMILES           ACDLabs              10.04 O=[V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3c4ncnc(N)c4nc3)O 
AV2 InChI            InChI                1.02b 
;InChI=1/C10H13N5O10P2.H2O.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;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);1H2;;/q-2;;;+3/p-1/t4-,6-,7-,10-;;;/m1.../s1/fC10H13N5O10P2.HO.O.V/h18-19,21H,11H2;1h;;/qm;-1;;m/rC10H14N5O12P2V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(25-30(21,22)26-7)4(24-10)1-23-29(19,20)27-28(16,17)18/h2-4,6-7,10,21H,1H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t4-,6-,7-,10-/m1/s1/f/h16-17,19H,11H2
;
AV2 InChIKey         InChI                1.02b PCCLXHWRDHBBRF-ZNWALSFUDV 
AV2 SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34 
AV2 SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V](O)(=O)O[CH]34 
AV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V@@](=O)(O4)O)N 
AV2 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)O[V](=O)(O4)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 
AV2 "SYSTEMATIC NAME" ACDLabs              10.04 "[adenosinato(2-)-kappa~2~O~2'~,O~3'~](hydroxy)oxovanadium"                                                                                       
AV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-8-yl]methyl phosphono hydrogen phosphate" 
# 
