data_V5A
# 
_chem_comp.id                                    V5A 
_chem_comp.name                                  "adenosine-5'-vanadate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N5 O6 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-07 
_chem_comp.pdbx_modified_date                    2013-12-13 
_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                        350.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V5A 
_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        4NDG 
_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 
V5A OV2   OV2   O 0 1 N N N 2.559  -19.465 -16.051 5.856  -2.076 -1.008 OV2   V5A 1  
V5A V     V     V 0 1 N N N 1.002  -19.475 -15.850 4.881  -0.888 0.002  V     V5A 2  
V5A OV1   OV1   O 0 1 N N N 0.286  -18.351 -15.029 5.369  -0.499 1.457  OV1   V5A 3  
V5A "O5'" "O5'" O 0 1 N N N 0.153  -20.783 -16.446 3.338  -0.152 -0.678 "O5'" V5A 4  
V5A "C5'" "C5'" C 0 1 N N N -1.257 -20.581 -16.474 2.683  0.752  0.214  "C5'" V5A 5  
V5A "C4'" "C4'" C 0 1 N N R -1.933 -21.665 -17.283 1.419  1.300  -0.452 "C4'" V5A 6  
V5A "C3'" "C3'" C 0 1 N N S -2.527 -21.228 -18.627 0.763  2.357  0.457  "C3'" V5A 7  
V5A "O3'" "O3'" O 0 1 N N N -2.008 -22.061 -19.660 0.697  3.619  -0.209 "O3'" V5A 8  
V5A "C2'" "C2'" C 0 1 N N R -4.034 -21.482 -18.476 -0.660 1.806  0.715  "C2'" V5A 9  
V5A "O2'" "O2'" O 0 1 N N N -4.672 -21.917 -19.662 -1.630 2.854  0.667  "O2'" V5A 10 
V5A "C1'" "C1'" C 0 1 N N R -4.083 -22.547 -17.386 -0.847 0.823  -0.469 "C1'" V5A 11 
V5A "O4'" "O4'" O 0 1 N N N -3.018 -22.243 -16.521 0.464  0.242  -0.634 "O4'" V5A 12 
V5A N9    N9    N 0 1 Y N N -5.303 -22.530 -16.578 -1.831 -0.209 -0.133 N9    V5A 13 
V5A C4    C4    C 0 1 Y N N -5.875 -23.601 -15.931 -3.192 -0.106 -0.265 C4    V5A 14 
V5A C5    C5    C 0 1 Y N N -6.999 -23.092 -15.259 -3.718 -1.332 0.178  C5    V5A 15 
V5A N7    N7    N 0 1 Y N N -7.057 -21.763 -15.526 -2.669 -2.105 0.551  N7    V5A 16 
V5A C8    C8    C 0 1 Y N N -6.055 -21.429 -16.293 -1.561 -1.449 0.364  C8    V5A 17 
V5A N3    N3    N 0 1 Y N N -5.596 -24.900 -15.821 -4.025 0.837  -0.691 N3    V5A 18 
V5A C2    C2    C 0 1 Y N N -6.367 -25.698 -15.104 -5.326 0.631  -0.698 C2    V5A 19 
V5A N1    N1    N 0 1 Y N N -7.440 -25.262 -14.460 -5.866 -0.503 -0.292 N1    V5A 20 
V5A C6    C6    C 0 1 Y N N -7.788 -23.982 -14.506 -5.112 -1.505 0.150  C6    V5A 21 
V5A N6    N6    N 0 1 N N N -8.908 -23.530 -13.836 -5.687 -2.690 0.575  N6    V5A 22 
V5A H1    H1    H 0 1 N N N 2.931  -18.709 -15.612 6.650  -2.409 -0.567 H1    V5A 23 
V5A H2    H2    H 0 1 N N N -1.473 -19.603 -16.928 2.412  0.227  1.130  H2    V5A 24 
V5A H3    H3    H 0 1 N N N -1.646 -20.602 -15.445 3.354  1.577  0.453  H3    V5A 25 
V5A H4    H4    H 0 1 N N N -1.188 -22.448 -17.487 1.671  1.742  -1.416 H4    V5A 26 
V5A H5    H5    H 0 1 N N N -2.330 -20.162 -18.811 1.313  2.448  1.394  H5    V5A 27 
V5A H6    H6    H 0 1 N N N -1.076 -21.905 -19.755 0.242  4.307  0.295  H6    V5A 28 
V5A H7    H7    H 0 1 N N N -4.510 -20.565 -18.099 -0.706 1.279  1.669  H7    V5A 29 
V5A H8    H8    H 0 1 N N N -5.597 -22.053 -19.493 -1.499 3.542  1.334  H8    V5A 30 
V5A H9    H9    H 0 1 N N N -3.947 -23.538 -17.843 -1.148 1.360  -1.369 H9    V5A 31 
V5A H10   H10   H 0 1 N N N -5.852 -20.430 -16.649 -0.572 -1.831 0.574  H10   V5A 32 
V5A H11   H11   H 0 1 N N N -6.113 -26.746 -15.040 -5.975 1.419  -1.050 H11   V5A 33 
V5A H12   H12   H 0 1 N N N -9.346 -24.295 -13.364 -5.127 -3.413 0.896  H12   V5A 34 
V5A H13   H13   H 0 1 N N N -8.639 -22.836 -13.168 -6.651 -2.797 0.551  H13   V5A 35 
# 
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 
V5A "O2'" "C2'" SING N N 1  
V5A "O3'" "C3'" SING N N 2  
V5A "C3'" "C2'" SING N N 3  
V5A "C3'" "C4'" SING N N 4  
V5A "C2'" "C1'" SING N N 5  
V5A "C1'" N9    SING N N 6  
V5A "C1'" "O4'" SING N N 7  
V5A "C4'" "O4'" SING N N 8  
V5A "C4'" "C5'" SING N N 9  
V5A N9    C8    SING Y N 10 
V5A N9    C4    SING Y N 11 
V5A "C5'" "O5'" SING N N 12 
V5A "O5'" V     SING N N 13 
V5A C8    N7    DOUB Y N 14 
V5A OV2   V     SING N N 15 
V5A C4    N3    DOUB Y N 16 
V5A C4    C5    SING Y N 17 
V5A V     OV1   DOUB N N 18 
V5A N3    C2    SING Y N 19 
V5A N7    C5    SING Y N 20 
V5A C5    C6    DOUB Y N 21 
V5A C2    N1    DOUB Y N 22 
V5A C6    N1    SING Y N 23 
V5A C6    N6    SING N N 24 
V5A OV2   H1    SING N N 25 
V5A "C5'" H2    SING N N 26 
V5A "C5'" H3    SING N N 27 
V5A "C4'" H4    SING N N 28 
V5A "C3'" H5    SING N N 29 
V5A "O3'" H6    SING N N 30 
V5A "C2'" H7    SING N N 31 
V5A "O2'" H8    SING N N 32 
V5A "C1'" H9    SING N N 33 
V5A C8    H10   SING N N 34 
V5A C2    H11   SING N N 35 
V5A N6    H12   SING N N 36 
V5A N6    H13   SING N N 37 
# 
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 
V5A SMILES           ACDLabs              12.01 "O=[V](O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O"                                                                                                                                  
V5A InChI            InChI                1.03  "InChI=1S/C10H12N5O4.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);1H2;;/q-1;;;+2/p-1/t4-,6-,7-,10-;;;/m1.../s1" 
V5A InChIKey         InChI                1.03  JVJRKVXEYLCGDR-MSQVLRTGSA-M                                                                                                                                                
V5A SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H]3O"                                                                                                                
V5A SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[V](O)=O)[CH](O)[CH]3O"                                                                                                                      
V5A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[V](=O)O)O)O)N"                                                                                                          
V5A SMILES           "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V](=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 
V5A "SYSTEMATIC NAME" ACDLabs              12.01 "(adenosinato-kappaO~5'~)(hydroxy)oxovanadium"                                                              
V5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-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 
V5A "Create component" 2013-11-07 RCSB 
V5A "Initial release"  2013-12-18 RCSB 
# 
