data_SV2
# 
_chem_comp.id                                    SV2 
_chem_comp.name                                  "[{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid) " 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N5 O9 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-20 
_chem_comp.pdbx_modified_date                    2013-03-22 
_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                        427.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SV2 
_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        4IJQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
SV2 OAE OAE O 0 1 N N N -9.463  -19.059 -13.398 -2.622 2.929  -1.248 OAE SV2 1  
SV2 PAZ PAZ P 0 1 N N N -8.729  -17.938 -14.213 -2.890 3.524  0.223  PAZ SV2 2  
SV2 OAF OAF O 0 1 N N N -7.817  -17.099 -13.256 -3.287 5.081  0.108  OAF SV2 3  
SV2 OAC OAC O 0 1 N N N -9.716  -17.048 -14.938 -3.997 2.779  0.863  OAC SV2 4  
SV2 CAL CAL C 0 1 N N N -7.652  -18.780 -15.434 -1.381 3.355  1.232  CAL SV2 5  
SV2 OAR OAR O 0 1 N N N -8.273  -19.243 -16.582 -1.029 1.974  1.334  OAR SV2 6  
SV2 CAJ CAJ C 0 1 N N N -7.394  -19.510 -17.597 -0.447 1.434  0.146  CAJ SV2 7  
SV2 CAX CAX C 0 1 N N N -7.620  -18.814 -18.906 -0.111 -0.043 0.369  CAX SV2 8  
SV2 CAK CAK C 0 1 N N N -6.315  -18.641 -19.633 -1.404 -0.833 0.581  CAK SV2 9  
SV2 OAS OAS O 0 1 N N N -6.146  -17.502 -20.402 -1.086 -2.183 0.925  OAS SV2 10 
SV2 CAM CAM C 0 1 N N N -5.223  -16.615 -19.841 -2.226 -2.990 1.225  CAM SV2 11 
SV2 PBA PBA P 0 1 N N N -4.266  -15.576 -20.999 -3.093 -3.415 -0.321 PBA SV2 12 
SV2 OAG OAG O 0 1 N N N -5.292  -14.584 -21.653 -2.058 -4.100 -1.347 OAG SV2 13 
SV2 OAH OAH O 0 1 N N N -3.237  -14.825 -20.089 -4.290 -4.444 -0.000 OAH SV2 14 
SV2 OAD OAD O 0 1 N N N -3.534  -16.355 -22.062 -3.649 -2.186 -0.929 OAD SV2 15 
SV2 CAN CAN C 0 1 N N N -8.703  -17.704 -19.059 0.625  -0.589 -0.857 CAN SV2 16 
SV2 N9  N9  N 0 1 Y N N -9.510  -18.262 -20.138 1.915  0.092  -0.995 N9  SV2 17 
SV2 C8  C8  C 0 1 Y N N -9.506  -17.911 -21.441 2.174  1.175  -1.782 C8  SV2 18 
SV2 N7  N7  N 0 1 Y N N -10.347 -18.748 -22.093 3.424  1.517  -1.654 N7  SV2 19 
SV2 C5  C5  C 0 1 Y N N -10.846 -19.655 -21.161 4.028  0.676  -0.782 C5  SV2 20 
SV2 C4  C4  C 0 1 Y N N -10.307 -19.374 -19.934 3.071  -0.237 -0.356 C4  SV2 21 
SV2 N3  N3  N 0 1 N N N -10.666 -20.124 -18.838 3.433  -1.205 0.545  N3  SV2 22 
SV2 C2  C2  C 0 1 N N N -11.527 -21.149 -18.985 4.708  -1.273 1.010  C2  SV2 23 
SV2 N2  N2  N 0 1 N N N -11.918 -21.947 -17.875 5.030  -2.254 1.909  N2  SV2 24 
SV2 N1  N1  N 0 1 N N N -12.048 -21.448 -20.188 5.646  -0.432 0.628  N1  SV2 25 
SV2 C6  C6  C 0 1 N N N -11.746 -20.740 -21.278 5.386  0.554  -0.245 C6  SV2 26 
SV2 O6  O6  O 0 1 N N N -12.292 -21.037 -22.515 6.264  1.331  -0.587 O6  SV2 27 
SV2 H1  H1  H 0 1 N N N -10.402 -18.971 -13.512 -1.908 3.371  -1.727 H1  SV2 28 
SV2 H2  H2  H 0 1 N N N -8.058  -16.182 -13.312 -4.083 5.246  -0.416 H2  SV2 29 
SV2 H3  H3  H 0 1 N N N -7.187  -19.642 -14.933 -0.566 3.904  0.761  H3  SV2 30 
SV2 H4  H4  H 0 1 N N N -6.871  -18.068 -15.739 -1.563 3.758  2.228  H4  SV2 31 
SV2 H5  H5  H 0 1 N N N -7.430  -20.593 -17.788 -1.153 1.525  -0.679 H5  SV2 32 
SV2 H6  H6  H 0 1 N N N -6.389  -19.233 -17.245 0.465  1.981  -0.093 H6  SV2 33 
SV2 H7  H7  H 0 1 N N N -8.079  -19.623 -19.494 0.524  -0.142 1.249  H7  SV2 34 
SV2 H8  H8  H 0 1 N N N -6.195  -19.507 -20.300 -1.979 -0.378 1.388  H8  SV2 35 
SV2 H9  H9  H 0 1 N N N -5.516  -18.647 -18.877 -1.992 -0.821 -0.336 H9  SV2 36 
SV2 H10 H10 H 0 1 N N N -4.505  -17.209 -19.256 -1.903 -3.904 1.724  H10 SV2 37 
SV2 H11 H11 H 0 1 N N N -5.775  -15.942 -19.169 -2.900 -2.438 1.880  H11 SV2 38 
SV2 H12 H12 H 0 1 N N N -5.254  -14.666 -22.599 -1.712 -4.951 -1.046 H12 SV2 39 
SV2 H13 H13 H 0 1 N N N -2.355  -15.010 -20.388 -4.795 -4.714 -0.779 H13 SV2 40 
SV2 H14 H14 H 0 1 N N N -8.257  -16.739 -19.343 0.790  -1.659 -0.734 H14 SV2 41 
SV2 H15 H15 H 0 1 N N N -9.289  -17.580 -18.137 0.024  -0.414 -1.749 H15 SV2 42 
SV2 H16 H16 H 0 1 N N N -8.935  -17.108 -21.884 1.454  1.672  -2.415 H16 SV2 43 
SV2 H17 H17 H 0 1 N N N -10.290 -19.909 -17.937 2.774  -1.847 0.853  H17 SV2 44 
SV2 H18 H18 H 0 1 N N N -12.561 -22.702 -18.004 4.375  -2.929 2.145  H18 SV2 45 
SV2 H19 H19 H 0 1 N N N -11.550 -21.753 -16.966 5.913  -2.273 2.310  H19 SV2 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 
SV2 O6  C6  DOUB N N 1  
SV2 N7  C8  DOUB Y N 2  
SV2 N7  C5  SING Y N 3  
SV2 OAD PBA DOUB N N 4  
SV2 OAG PBA SING N N 5  
SV2 C8  N9  SING Y N 6  
SV2 C6  C5  SING N N 7  
SV2 C6  N1  SING N N 8  
SV2 C5  C4  DOUB Y N 9  
SV2 PBA OAH SING N N 10 
SV2 PBA CAM SING N N 11 
SV2 OAS CAM SING N N 12 
SV2 OAS CAK SING N N 13 
SV2 N1  C2  DOUB N N 14 
SV2 N9  C4  SING Y N 15 
SV2 N9  CAN SING N N 16 
SV2 C4  N3  SING N N 17 
SV2 CAK CAX SING N N 18 
SV2 CAN CAX SING N N 19 
SV2 C2  N3  SING N N 20 
SV2 C2  N2  SING N N 21 
SV2 CAX CAJ SING N N 22 
SV2 CAJ OAR SING N N 23 
SV2 OAR CAL SING N N 24 
SV2 CAL PAZ SING N N 25 
SV2 OAC PAZ DOUB N N 26 
SV2 PAZ OAE SING N N 27 
SV2 PAZ OAF SING N N 28 
SV2 OAE H1  SING N N 29 
SV2 OAF H2  SING N N 30 
SV2 CAL H3  SING N N 31 
SV2 CAL H4  SING N N 32 
SV2 CAJ H5  SING N N 33 
SV2 CAJ H6  SING N N 34 
SV2 CAX H7  SING N N 35 
SV2 CAK H8  SING N N 36 
SV2 CAK H9  SING N N 37 
SV2 CAM H10 SING N N 38 
SV2 CAM H11 SING N N 39 
SV2 OAG H12 SING N N 40 
SV2 OAH H13 SING N N 41 
SV2 CAN H14 SING N N 42 
SV2 CAN H15 SING N N 43 
SV2 C8  H16 SING N N 44 
SV2 N3  H17 SING N N 45 
SV2 N2  H18 SING N N 46 
SV2 N2  H19 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 
SV2 SMILES           ACDLabs              12.01 "O=P(O)(O)COCC(COCP(=O)(O)O)Cn1c2NC(=NC(=O)c2nc1)N"                                                                                                              
SV2 InChI            InChI                1.03  "InChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)" 
SV2 InChIKey         InChI                1.03  VGXYLSOVNUSSKA-UHFFFAOYSA-N                                                                                                                                      
SV2 SMILES_CANONICAL CACTVS               3.370 "NC1=NC(=O)c2ncn(CC(COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1"                                                                                                          
SV2 SMILES           CACTVS               3.370 "NC1=NC(=O)c2ncn(CC(COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1"                                                                                                          
SV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC(=NC2=O)N"                                                                                                              
SV2 SMILES           "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC(=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 
SV2 "SYSTEMATIC NAME" ACDLabs              12.01 "[{2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]propane-1,3-diyl}bis(oxymethanediyl)]bis(phosphonic acid)" 
SV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SV2 "Create component" 2013-02-20 PDBJ 
SV2 "Initial release"  2013-03-27 RCSB 
# 
