data_CA6 # _chem_comp.id CA6 _chem_comp.name "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H42 N7 O18 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-02 _chem_comp.pdbx_modified_date 2012-10-12 _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 841.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CA6 _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 4EM3 _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 CA6 N1 N1 N 0 1 Y N N 14.312 -6.954 47.427 -7.758 -7.024 1.093 N1 CA6 1 CA6 C2 C2 C 0 1 Y N N 15.182 -6.712 48.441 -7.945 -6.454 -0.083 C2 CA6 2 CA6 N3 N3 N 0 1 Y N N 16.057 -5.694 48.312 -7.657 -5.190 -0.310 N3 CA6 3 CA6 C4 C4 C 0 1 Y N N 16.062 -4.963 47.207 -7.158 -4.425 0.656 C4 CA6 4 CA6 C5 C5 C 0 1 Y N N 15.205 -5.212 46.229 -6.941 -4.984 1.926 C5 CA6 5 CA6 C6 C6 C 0 1 Y N N 14.321 -6.190 46.352 -7.263 -6.338 2.119 C6 CA6 6 CA6 N6 N6 N 0 1 N N N 13.461 -6.397 45.371 -7.071 -6.944 3.348 N6 CA6 7 CA6 N7 N7 N 0 1 Y N N 15.441 -4.350 45.290 -6.434 -4.004 2.713 N7 CA6 8 CA6 C8 C8 C 0 1 Y N N 16.424 -3.571 45.675 -6.328 -2.906 2.022 C8 CA6 9 CA6 N9 N9 N 0 1 Y N N 16.825 -3.968 46.862 -6.763 -3.114 0.747 N9 CA6 10 CA6 "C1'" C1* C 0 1 N N R 17.839 -3.467 47.750 -6.800 -2.121 -0.329 C1* CA6 11 CA6 "C2'" C2* C 0 1 N N R 19.290 -3.829 47.458 -8.183 -1.422 -0.379 C2* CA6 12 CA6 "O2'" O2* O 0 1 N N N 19.647 -5.104 47.875 -9.104 -2.172 -1.174 O2* CA6 13 CA6 "C3'" C3* C 0 1 N N S 20.197 -2.885 47.784 -7.840 -0.073 -1.056 C3* CA6 14 CA6 "O3'" O3* O 0 1 N N N 20.562 -2.832 49.281 -8.133 -0.126 -2.454 O3* CA6 15 CA6 "C4'" C4* C 0 1 N N R 19.180 -1.609 47.621 -6.325 0.090 -0.828 C4* CA6 16 CA6 "O4'" O4* O 0 1 N N N 17.812 -2.075 47.649 -5.883 -1.040 -0.055 O4* CA6 17 CA6 "C5'" C5* C 0 1 N N N 19.829 -1.255 46.206 -6.051 1.386 -0.063 C5* CA6 18 CA6 "O5'" O5* O 0 1 N N N 19.434 -2.064 45.084 -4.640 1.588 0.043 O5* CA6 19 CA6 PAR PAR P 0 1 N N N 21.785 -2.564 49.999 -9.160 0.883 -3.174 PAR CA6 20 CA6 OAS OAS O 0 1 N N N 22.006 -1.013 50.076 -8.579 2.382 -3.102 OAS CA6 21 CA6 OAT OAT O 0 1 N N N 21.004 -3.154 51.070 -9.344 0.452 -4.714 OAT CA6 22 CA6 OAU OAU O 0 1 N N N 23.145 -3.275 49.902 -10.470 0.827 -2.486 OAU CA6 23 CA6 PAX PAX P 0 1 N N N 19.378 -1.619 43.480 -3.989 2.857 0.789 PAX CA6 24 CA6 OAY OAY O 0 1 N N N 18.016 -0.799 43.197 -2.388 2.693 0.829 OAY CA6 25 CA6 PAZ PAZ P 0 1 N N N 17.023 -0.875 41.924 -1.219 3.339 1.729 PAZ CA6 26 CA6 OBA OBA O 0 1 N N N 18.077 0.011 41.184 0.191 3.188 0.967 OBA CA6 27 CA6 CBB CBB C 0 1 N N N 18.365 1.368 41.468 1.407 3.754 1.459 CBB CA6 28 CA6 CBC CBC C 0 1 N N N 18.620 2.277 40.254 2.550 3.423 0.498 CBC CA6 29 CA6 CBD CBD C 0 1 N N R 17.285 2.616 39.552 3.852 4.030 1.026 CBD CA6 30 CA6 CBE CBE C 0 1 N N N 17.414 3.835 38.616 5.001 3.587 0.157 CBE CA6 31 CA6 NBF NBF N 0 1 N N N 16.788 4.915 39.000 5.945 2.765 0.656 NBF CA6 32 CA6 CBG CBG C 0 1 N N N 16.755 6.116 38.187 7.001 2.247 -0.216 CBG CA6 33 CA6 CBH CBH C 0 1 N N N 16.445 7.378 38.972 7.935 1.345 0.593 CBH CA6 34 CA6 CBI CBI C 0 1 N N N 15.122 7.331 39.781 9.021 0.812 -0.305 CBI CA6 35 CA6 NBJ NBJ N 0 1 N N N 14.406 8.446 39.709 9.965 -0.011 0.194 NBJ CA6 36 CA6 CBK CBK C 0 1 N N N 13.165 8.789 40.429 11.021 -0.529 -0.679 CBK CA6 37 CA6 CBL CBL C 0 1 N N N 13.030 10.348 40.476 11.955 -1.431 0.130 CBL CA6 38 CA6 OBM OBM O 0 1 N N N 17.098 -2.282 42.020 -1.506 4.773 1.954 OBM CA6 39 CA6 OBN OBN O 0 1 N N N 19.525 -2.790 42.658 -4.511 2.938 2.171 OBN CA6 40 CA6 OBO OBO O 0 1 N N N 16.158 -0.029 42.939 -1.149 2.576 3.145 OBO CA6 41 CA6 OBP OBP O 0 1 N N N 20.401 -0.479 43.241 -4.370 4.203 -0.009 OBP CA6 42 CA6 CBQ CBQ C 0 1 N N N 19.280 3.556 40.748 2.702 1.905 0.391 CBQ CA6 43 CA6 CBR CBR C 0 1 N N N 19.572 1.580 39.288 2.240 4.004 -0.883 CBR CA6 44 CA6 OBS OBS O 0 1 N N N 18.130 3.807 37.627 5.076 3.971 -0.991 OBS CA6 45 CA6 OBT OBT O 0 1 N N N 14.810 6.309 40.338 9.046 1.123 -1.477 OBT CA6 46 CA6 CBU CBU C 0 1 N N N 13.421 11.107 41.751 13.059 -1.972 -0.781 CBU CA6 47 CA6 CBV CBV C 0 1 N N N 14.332 10.213 42.693 13.992 -2.874 0.028 CBV CA6 48 CA6 SBW SBW S 0 1 N N N 16.186 10.283 42.645 15.300 -3.515 -1.053 SBW CA6 49 CA6 CBX CBX C 0 1 N N N 16.296 9.599 44.290 16.267 -4.536 0.093 CBX CA6 50 CA6 OBY OBY O 0 1 N N N 16.238 2.803 40.510 4.072 3.592 2.368 OBY CA6 51 CA6 OBZ OBZ O 0 1 N N N 16.056 11.714 42.532 14.708 -4.365 -2.026 OBZ CA6 52 CA6 OCA OCA O 0 1 N N N 15.943 9.334 41.586 16.108 -2.427 -1.481 OCA CA6 53 CA6 H2 H2 H 0 1 N N N 15.173 -7.322 49.332 -8.349 -7.047 -0.890 H2 CA6 54 CA6 HN6 HN6 H 0 1 N N N 12.872 -7.172 45.601 -6.709 -6.433 4.089 HN6 CA6 55 CA6 HN6A HN6A H 0 0 N N N 12.900 -5.579 45.241 -7.297 -7.879 3.469 HN6A CA6 56 CA6 H8 H8 H 0 1 N N N 16.834 -2.745 45.113 -5.953 -1.968 2.404 H8 CA6 57 CA6 "H1'" H1* H 0 1 N N N 17.607 -3.775 48.780 -6.570 -2.586 -1.287 H1* CA6 58 CA6 "H2'" H2* H 0 1 N N N 19.319 -3.881 46.360 -8.576 -1.265 0.625 H2* CA6 59 CA6 "HO2'" HO2* H 0 0 N N N 20.559 -5.263 47.663 -9.281 -3.061 -0.837 HO2* CA6 60 CA6 "H3'" H3* H 0 1 N N N 21.072 -2.793 47.123 -8.389 0.742 -0.583 H3* CA6 61 CA6 "H4'" H4* H 0 1 N N N 19.401 -0.834 48.370 -5.806 0.106 -1.786 H4* CA6 62 CA6 "H5'" H5* H 0 1 N N N 19.566 -0.213 45.972 -6.499 2.225 -0.595 H5* CA6 63 CA6 "H5'A" H5*A H 0 0 N N N 20.920 -1.343 46.310 -6.483 1.317 0.936 H5*A CA6 64 CA6 HOAS HOAS H 0 0 N N N 22.936 -0.823 50.047 -7.721 2.493 -3.533 HOAS CA6 65 CA6 HOAT HOAT H 0 0 N N N 21.503 -3.852 51.479 -9.952 1.018 -5.211 HOAT CA6 66 CA6 HBB HBB H 0 1 N N N 17.512 1.783 42.024 1.298 4.836 1.536 HBB CA6 67 CA6 HBBA HBBA H 0 0 N N N 19.264 1.395 42.102 1.628 3.341 2.443 HBBA CA6 68 CA6 HBD HBD H 0 1 N N N 17.027 1.753 38.921 3.780 5.118 1.006 HBD CA6 69 CA6 HNBF HNBF H 0 0 N N N 16.317 4.914 39.882 5.925 2.516 1.594 HNBF CA6 70 CA6 HBG HBG H 0 1 N N N 17.738 6.238 37.708 6.553 1.672 -1.027 HBG CA6 71 CA6 HBGA HBGA H 0 0 N N N 15.983 5.990 37.413 7.570 3.079 -0.632 HBGA CA6 72 CA6 HBH HBH H 0 1 N N N 17.271 7.555 39.677 8.383 1.919 1.404 HBH CA6 73 CA6 HBHA HBHA H 0 0 N N N 16.383 8.216 38.262 7.366 0.512 1.008 HBHA CA6 74 CA6 HNBJ HNBJ H 0 0 N N N 14.753 9.146 39.085 9.945 -0.260 1.131 HNBJ CA6 75 CA6 HBK HBK H 0 1 N N N 12.300 8.358 39.903 10.574 -1.103 -1.490 HBK CA6 76 CA6 HBKA HBKA H 0 0 N N N 13.208 8.390 41.453 11.590 0.303 -1.094 HBKA CA6 77 CA6 HBL HBL H 0 1 N N N 13.655 10.747 39.663 12.403 -0.856 0.941 HBL CA6 78 CA6 HBLA HBLA H 0 0 N N N 11.974 10.583 40.276 11.387 -2.263 0.546 HBLA CA6 79 CA6 HOBO HOBO H 0 0 N N N 15.742 -0.612 43.564 -0.963 1.630 3.073 HOBO CA6 80 CA6 HOBP HOBP H 0 0 N N N 21.005 -0.734 42.553 -4.059 4.219 -0.925 HOBP CA6 81 CA6 HBQ HBQ H 0 1 N N N 19.472 4.223 39.895 1.775 1.472 0.015 HBQ CA6 82 CA6 HBQA HBQA H 0 0 N N N 18.614 4.059 41.464 3.517 1.669 -0.294 HBQA CA6 83 CA6 HBQB HBQB H 0 0 N N N 20.231 3.310 41.243 2.923 1.491 1.375 HBQB CA6 84 CA6 HBR HBR H 0 1 N N N 19.755 2.230 38.419 2.235 5.093 -0.827 HBR CA6 85 CA6 HBRA HBRA H 0 0 N N N 20.525 1.373 39.798 3.001 3.680 -1.593 HBRA CA6 86 CA6 HBRB HBRB H 0 0 N N N 19.124 0.634 38.950 1.262 3.653 -1.213 HBRB CA6 87 CA6 HBU HBU H 0 1 N N N 13.975 12.015 41.472 12.611 -2.546 -1.592 HBU CA6 88 CA6 HBUA HBUA H 0 0 N N N 12.508 11.388 42.296 13.627 -1.140 -1.197 HBUA CA6 89 CA6 HBV HBV H 0 1 N N N 14.043 10.464 43.724 14.440 -2.299 0.839 HBV CA6 90 CA6 HBVA HBVA H 0 0 N N N 14.060 9.169 42.480 13.424 -3.706 0.443 HBVA CA6 91 CA6 HBX HBX H 0 1 N N N 17.353 9.507 44.579 15.631 -5.319 0.507 HBX CA6 92 CA6 HBXA HBXA H 0 0 N N N 15.779 10.263 44.998 17.102 -4.990 -0.440 HBXA CA6 93 CA6 HBXB HBXB H 0 0 N N N 15.823 8.606 44.306 16.648 -3.913 0.902 HBXB CA6 94 CA6 HOBY HOBY H 0 0 N N N 15.428 3.010 40.058 4.147 2.632 2.461 HOBY CA6 95 # 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 CA6 C6 N1 DOUB Y N 1 CA6 N1 C2 SING Y N 2 CA6 N3 C2 DOUB Y N 3 CA6 C2 H2 SING N N 4 CA6 C4 N3 SING Y N 5 CA6 C5 C4 DOUB Y N 6 CA6 N9 C4 SING Y N 7 CA6 N7 C5 SING Y N 8 CA6 C5 C6 SING Y N 9 CA6 N6 C6 SING N N 10 CA6 N6 HN6 SING N N 11 CA6 N6 HN6A SING N N 12 CA6 N7 C8 DOUB Y N 13 CA6 C8 N9 SING Y N 14 CA6 C8 H8 SING N N 15 CA6 N9 "C1'" SING N N 16 CA6 "C2'" "C1'" SING N N 17 CA6 "O4'" "C1'" SING N N 18 CA6 "C1'" "H1'" SING N N 19 CA6 "C2'" "C3'" SING N N 20 CA6 "C2'" "O2'" SING N N 21 CA6 "C2'" "H2'" SING N N 22 CA6 "O2'" "HO2'" SING N N 23 CA6 "C4'" "C3'" SING N N 24 CA6 "C3'" "O3'" SING N N 25 CA6 "C3'" "H3'" SING N N 26 CA6 "O3'" PAR SING N N 27 CA6 "C5'" "C4'" SING N N 28 CA6 "C4'" "O4'" SING N N 29 CA6 "C4'" "H4'" SING N N 30 CA6 "O5'" "C5'" SING N N 31 CA6 "C5'" "H5'" SING N N 32 CA6 "C5'" "H5'A" SING N N 33 CA6 PAX "O5'" SING N N 34 CA6 OAU PAR DOUB N N 35 CA6 PAR OAS SING N N 36 CA6 PAR OAT SING N N 37 CA6 OAS HOAS SING N N 38 CA6 OAT HOAT SING N N 39 CA6 OBN PAX DOUB N N 40 CA6 OAY PAX SING N N 41 CA6 OBP PAX SING N N 42 CA6 PAZ OAY SING N N 43 CA6 OBA PAZ SING N N 44 CA6 PAZ OBM DOUB N N 45 CA6 PAZ OBO SING N N 46 CA6 OBA CBB SING N N 47 CA6 CBC CBB SING N N 48 CA6 CBB HBB SING N N 49 CA6 CBB HBBA SING N N 50 CA6 CBR CBC SING N N 51 CA6 CBD CBC SING N N 52 CA6 CBC CBQ SING N N 53 CA6 CBE CBD SING N N 54 CA6 CBD OBY SING N N 55 CA6 CBD HBD SING N N 56 CA6 OBS CBE DOUB N N 57 CA6 CBE NBF SING N N 58 CA6 CBG NBF SING N N 59 CA6 NBF HNBF SING N N 60 CA6 CBG CBH SING N N 61 CA6 CBG HBG SING N N 62 CA6 CBG HBGA SING N N 63 CA6 CBH CBI SING N N 64 CA6 CBH HBH SING N N 65 CA6 CBH HBHA SING N N 66 CA6 NBJ CBI SING N N 67 CA6 CBI OBT DOUB N N 68 CA6 NBJ CBK SING N N 69 CA6 NBJ HNBJ SING N N 70 CA6 CBK CBL SING N N 71 CA6 CBK HBK SING N N 72 CA6 CBK HBKA SING N N 73 CA6 CBL CBU SING N N 74 CA6 CBL HBL SING N N 75 CA6 CBL HBLA SING N N 76 CA6 OBO HOBO SING N N 77 CA6 OBP HOBP SING N N 78 CA6 CBQ HBQ SING N N 79 CA6 CBQ HBQA SING N N 80 CA6 CBQ HBQB SING N N 81 CA6 CBR HBR SING N N 82 CA6 CBR HBRA SING N N 83 CA6 CBR HBRB SING N N 84 CA6 CBU CBV SING N N 85 CA6 CBU HBU SING N N 86 CA6 CBU HBUA SING N N 87 CA6 SBW CBV SING N N 88 CA6 CBV HBV SING N N 89 CA6 CBV HBVA SING N N 90 CA6 OCA SBW DOUB N N 91 CA6 OBZ SBW DOUB N N 92 CA6 SBW CBX SING N N 93 CA6 CBX HBX SING N N 94 CA6 CBX HBXA SING N N 95 CA6 CBX HBXB SING N N 96 CA6 OBY HOBY SING N N 97 # 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 CA6 SMILES ACDLabs 12.01 "O=S(=O)(C)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" CA6 InChI InChI 1.03 ;InChI=1S/C24H42N7O18P3S/c1-24(2,19(34)22(35)27-8-6-15(32)26-7-4-5-9-53(3,43)44)11-46-52(41,42)49-51(39,40)45-10-14-18(48-50(36,37)38)17(33)23(47-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)/t14-,17-,18-,19+,23-/m1/s1 ; CA6 InChIKey InChI 1.03 RMJJETDNMMDBND-NDZSKPAWSA-N CA6 SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC[S](C)(=O)=O" CA6 SMILES CACTVS 3.370 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCCC[S](C)(=O)=O" CA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCS(=O)(=O)C)O" CA6 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCCS(=O)(=O)C)O" # 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 CA6 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[4-(methylsulfonyl)butyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)" CA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CA6 "Create component" 2012-05-02 RCSB CA6 "Other modification" 2012-05-18 RCSB CA6 "Initial release" 2012-10-12 RCSB #