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 #