data_C2I # _chem_comp.id C2I _chem_comp.name "9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N8 O14 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-11 _chem_comp.pdbx_modified_date 2020-06-12 _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 660.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2I _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 6K6T _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 C2I "C1'" C1 C 0 1 N N R -9.511 4.497 -57.157 4.925 -1.044 -1.318 "C1'" C2I 1 C2I C1A C2 C 0 1 N N R -7.876 -2.009 -62.791 -4.735 -1.474 0.327 C1A C2I 2 C2I C2 C3 C 0 1 N N N -12.291 7.349 -55.370 8.639 0.808 0.495 C2 C2I 3 C2I "C2'" C4 C 0 1 N N S -8.532 4.576 -58.001 4.516 -2.021 -0.204 "C2'" C2I 4 C2I C21 C5 C 0 1 N N N -4.905 -5.228 -63.674 -8.776 0.472 -0.296 C21 C2I 5 C2I C2A C6 C 0 1 N N S -8.691 -2.212 -61.767 -4.252 -1.559 -1.129 C2A C2I 6 C2I "C3'" C7 C 0 1 N N R -8.791 3.182 -58.903 2.975 -2.045 -0.256 "C3'" C2I 7 C2I C3A C8 C 0 1 N N R -9.275 -0.703 -61.312 -2.715 -1.447 -1.048 C3A C2I 8 C2I C4 C9 C 0 1 Y N N -10.484 5.849 -55.350 6.399 0.689 -0.230 C4 C2I 9 C2I "C4'" C10 C 0 1 N N R -9.246 2.232 -58.154 2.616 -1.401 -1.600 "C4'" C2I 10 C2I C41 C11 C 0 1 Y N N -5.600 -3.163 -62.918 -6.516 0.309 0.356 C41 C2I 11 C2I C4A C12 C 0 1 N N S -8.427 0.044 -61.803 -2.396 -1.465 0.455 C4A C2I 12 C2I C5 C13 C 0 1 Y N N -10.303 6.020 -54.013 6.208 2.003 0.189 C5 C2I 13 C2I "C5'" C14 C 0 1 N N N -8.109 1.204 -57.742 1.702 -0.196 -1.402 "C5'" C2I 14 C2I C51 C15 C 0 1 Y N N -4.288 -2.844 -62.580 -6.557 1.635 0.778 C51 C2I 15 C2I C5A C16 C 0 1 N N N -8.837 1.563 -61.900 -1.364 -2.553 0.761 C5A C2I 16 C2I C6 C17 C 0 1 N N N -11.179 6.912 -53.347 7.345 2.700 0.794 C6 C2I 17 C2I C61 C18 C 0 1 N N N -3.289 -3.814 -62.821 -7.818 2.364 0.624 C61 C2I 18 C2I C8 C19 C 0 1 Y N N -8.819 4.588 -54.740 4.330 1.312 -0.634 C8 C2I 19 C2I C81 C20 C 0 1 Y N N -5.532 -1.180 -62.072 -4.558 0.901 1.161 C81 C2I 20 C2I N1 N1 N 0 1 N N N -12.142 7.546 -54.080 8.514 2.040 0.904 N1 C2I 21 C2I N11 N2 N 0 1 N N N -3.635 -4.964 -63.356 -8.868 1.716 0.083 N11 C2I 22 C2I N3 N3 N 0 1 N N N -11.484 6.510 -56.015 7.630 0.116 -0.064 N3 C2I 23 C2I N31 N4 N 0 1 N N N -5.861 -4.345 -63.470 -7.645 -0.247 -0.179 N31 C2I 24 C2I N7 N5 N 0 1 Y N N -9.253 5.231 -53.668 4.925 2.331 -0.083 N7 C2I 25 C2I N71 N6 N 0 1 Y N N -4.275 -1.604 -62.055 -5.332 1.943 1.262 N71 C2I 26 C2I N9 N7 N 0 1 Y N N -9.528 4.996 -55.770 5.210 0.276 -0.749 N9 C2I 27 C2I N91 N8 N 0 1 Y N N -6.353 -2.111 -62.572 -5.253 -0.133 0.605 N91 C2I 28 C2I O11 O1 O 0 1 N N N -5.520 3.489 -60.865 0.505 -0.319 2.317 O11 C2I 29 C2I O1P O2 O 0 1 N N N -10.708 -1.394 -57.873 -0.683 1.611 -2.606 O1P C2I 30 C2I "O2'" O3 O 0 1 N N N -7.125 4.672 -57.537 4.964 -1.546 1.066 "O2'" C2I 31 C2I O21 O4 O 0 1 N N N -7.638 4.513 -61.325 1.198 -2.735 2.530 O21 C2I 32 C2I O2A O5 O 0 1 N N N -8.105 -2.946 -60.632 -4.785 -0.475 -1.892 O2A C2I 33 C2I O2P O6 O 0 1 N N N -8.571 -2.346 -58.471 -0.842 1.133 -0.137 O2P C2I 34 C2I "O3'" O7 O 0 1 N N N -7.516 2.815 -59.423 2.434 -1.324 0.847 "O3'" C2I 35 C2I O3A O8 O 0 1 N N N -9.450 -0.293 -59.894 -2.274 -0.253 -1.678 O3A C2I 36 C2I "O4'" O9 O 0 1 N N N -9.754 2.978 -56.888 3.825 -0.963 -2.221 "O4'" C2I 37 C2I O4A O10 O 0 1 N N N -8.179 -0.601 -63.248 -3.608 -1.743 1.162 O4A C2I 38 C2I "O5'" O11 O 0 1 N N N -8.586 -0.072 -57.351 0.335 -0.582 -1.571 "O5'" C2I 39 C2I O5A O12 O 0 1 N N N -7.609 2.251 -62.094 -0.055 -2.075 0.444 O5A C2I 40 C2I O6 O13 O 0 1 N N N -11.050 7.141 -51.942 7.238 3.853 1.180 O6 C2I 41 C2I O61 O14 O 0 1 N N N -1.988 -3.567 -62.492 -7.915 3.529 0.976 O61 C2I 42 C2I P1 P1 P 0 1 N N N -9.369 -1.018 -58.448 -0.872 0.486 -1.467 P1 C2I 43 C2I P11 P2 P 0 1 N N N -7.057 3.223 -60.952 1.023 -1.638 1.554 P11 C2I 44 C2I H1 H1 H 0 1 N N N -10.430 4.866 -57.637 5.807 -1.421 -1.837 H1 C2I 45 C2I H2 H2 H 0 1 N N N -8.131 -2.688 -63.618 -5.514 -2.216 0.504 H2 C2I 46 C2I H3 H3 H 0 1 N N N -13.070 7.869 -55.908 9.598 0.323 0.605 H3 C2I 47 C2I H4 H4 H 0 1 N N N -8.704 5.409 -58.699 4.918 -3.014 -0.403 H4 C2I 48 C2I H5 H5 H 0 1 N N N -5.153 -6.185 -64.107 -9.649 -0.004 -0.719 H5 C2I 49 C2I H6 H6 H 0 1 N N N -9.574 -2.775 -62.105 -4.540 -2.512 -1.571 H6 C2I 50 C2I H7 H7 H 0 1 N N N -9.479 3.445 -59.720 2.638 -3.087 -0.227 H7 C2I 51 C2I H8 H8 H 0 1 N N N -10.248 -0.597 -61.815 -2.270 -2.320 -1.536 H8 C2I 52 C2I H9 H9 H 0 1 N N N -10.080 1.677 -58.609 2.139 -2.147 -2.241 H9 C2I 53 C2I H10 H10 H 0 1 N N N -7.470 -0.001 -61.263 -2.026 -0.493 0.774 H10 C2I 54 C2I H11 H11 H 0 1 N N N -7.437 1.071 -58.603 1.841 0.226 -0.410 H11 C2I 55 C2I H12 H12 H 0 1 N N N -7.546 1.633 -56.900 1.948 0.566 -2.147 H12 C2I 56 C2I H13 H13 H 0 1 N N N -9.326 1.894 -60.972 -1.412 -2.809 1.819 H13 C2I 57 C2I H14 H14 H 0 1 N N N -9.515 1.729 -62.750 -1.583 -3.438 0.164 H14 C2I 58 C2I H15 H15 H 0 1 N N N -8.024 3.858 -54.765 3.299 1.291 -0.955 H15 C2I 59 C2I H16 H16 H 0 1 N N N -5.852 -0.208 -61.727 -3.524 0.861 1.470 H16 C2I 60 C2I H18 H18 H 0 1 N N N -11.609 6.360 -56.996 7.777 -0.798 -0.351 H18 C2I 61 C2I H19 H19 H 0 1 N N N -5.344 4.400 -61.070 -0.341 -0.435 2.771 H19 C2I 62 C2I H20 H20 H 0 1 N N N -10.719 -2.324 -57.677 0.148 2.100 -2.543 H20 C2I 63 C2I H21 H21 H 0 1 N N N -7.011 5.468 -57.032 5.925 -1.461 1.138 H21 C2I 64 C2I H22 H22 H 0 1 N N N -8.406 -2.562 -59.817 -5.751 -0.465 -1.939 H22 C2I 65 C2I H17 H17 H 0 1 N N N -6.799 -4.567 -63.735 -7.630 -1.170 -0.478 H17 C2I 66 # # 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 C2I C21 N31 SING N N 1 C2I C21 N11 DOUB N N 2 C2I N31 C41 SING N N 3 C2I N11 C61 SING N N 4 C2I O4A C1A SING N N 5 C2I O4A C4A SING N N 6 C2I C41 C51 DOUB Y N 7 C2I C41 N91 SING Y N 8 C2I C61 C51 SING N N 9 C2I C61 O61 DOUB N N 10 C2I C1A N91 SING N N 11 C2I C1A C2A SING N N 12 C2I C51 N71 SING Y N 13 C2I N91 C81 SING Y N 14 C2I O5A C5A SING N N 15 C2I O5A P11 SING N N 16 C2I C81 N71 DOUB Y N 17 C2I C5A C4A SING N N 18 C2I C4A C3A SING N N 19 C2I C2A C3A SING N N 20 C2I C2A O2A SING N N 21 C2I O21 P11 DOUB N N 22 C2I C3A O3A SING N N 23 C2I P11 O11 SING N N 24 C2I P11 "O3'" SING N N 25 C2I O3A P1 SING N N 26 C2I "O3'" "C3'" SING N N 27 C2I "C3'" "C4'" SING N N 28 C2I "C3'" "C2'" SING N N 29 C2I O2P P1 DOUB N N 30 C2I P1 O1P SING N N 31 C2I P1 "O5'" SING N N 32 C2I "C4'" "C5'" SING N N 33 C2I "C4'" "O4'" SING N N 34 C2I "C2'" "O2'" SING N N 35 C2I "C2'" "C1'" SING N N 36 C2I "C5'" "O5'" SING N N 37 C2I "C1'" "O4'" SING N N 38 C2I "C1'" N9 SING N N 39 C2I N3 C2 SING N N 40 C2I N3 C4 SING N N 41 C2I N9 C4 SING Y N 42 C2I N9 C8 SING Y N 43 C2I C2 N1 DOUB N N 44 C2I C4 C5 DOUB Y N 45 C2I C8 N7 DOUB Y N 46 C2I N1 C6 SING N N 47 C2I C5 N7 SING Y N 48 C2I C5 C6 SING N N 49 C2I C6 O6 DOUB N N 50 C2I "C1'" H1 SING N N 51 C2I C1A H2 SING N N 52 C2I C2 H3 SING N N 53 C2I "C2'" H4 SING N N 54 C2I C21 H5 SING N N 55 C2I C2A H6 SING N N 56 C2I "C3'" H7 SING N N 57 C2I C3A H8 SING N N 58 C2I "C4'" H9 SING N N 59 C2I C4A H10 SING N N 60 C2I "C5'" H11 SING N N 61 C2I "C5'" H12 SING N N 62 C2I C5A H13 SING N N 63 C2I C5A H14 SING N N 64 C2I C8 H15 SING N N 65 C2I C81 H16 SING N N 66 C2I N3 H18 SING N N 67 C2I O11 H19 SING N N 68 C2I O1P H20 SING N N 69 C2I "O2'" H21 SING N N 70 C2I O2A H22 SING N N 71 C2I N31 H17 SING N N 72 # # 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 C2I InChI InChI 1.03 "InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8+,11-,12-,13-,14-,19+,20+/m0/s1" C2I InChIKey InChI 1.03 VFTRASQVWRBMKD-PHSICLOESA-N C2I SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H]2O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67" C2I SMILES CACTVS 3.385 "O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67" C2I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1[C@H]3[C@H]([C@@H]4[C@H](O3)COP(=O)(O[C@H]5[C@H](COP(=O)(O4)O)O[C@H]([C@H]5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O" C2I SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O" # _pdbx_chem_comp_identifier.comp_id C2I _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{S},17~{R},18~{S})-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3~{H}-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3~{H}-purin-6-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C2I "Create component" 2019-06-11 PDBJ C2I "Initial release" 2020-06-17 RCSB ##