data_2PF # _chem_comp.id 2PF _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H38 F5 N9 O16 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-10 _chem_comp.pdbx_modified_date 2012-01-05 _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 1009.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 3ABT _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 2PF "C1'" "C1'" C 0 1 N N R -21.682 38.234 22.693 ? ? ? "C1'" 2PF 1 2PF "C2'" "C2'" C 0 1 N N R -21.840 39.739 22.486 ? ? ? "C2'" 2PF 2 2PF "O2'" "O2'" O 0 1 N N N -21.030 40.438 23.435 ? ? ? "O2'" 2PF 3 2PF "C3'" "C3'" C 0 1 N N S -23.308 39.826 22.899 ? ? ? "C3'" 2PF 4 2PF "O3'" "O3'" O 0 1 N N N -23.431 39.651 24.313 ? ? ? "O3'" 2PF 5 2PF "C4'" "C4'" C 0 1 N N R -23.889 38.608 22.175 ? ? ? "C4'" 2PF 6 2PF "O4'" "O4'" O 0 1 N N N -22.786 37.714 21.935 ? ? ? "O4'" 2PF 7 2PF "C5'" "C5'" C 0 1 N N N -24.448 39.071 20.829 ? ? ? "C5'" 2PF 8 2PF "O5'" "O5'" O 0 1 N N N -25.552 39.954 21.037 ? ? ? "O5'" 2PF 9 2PF CAA CAA C 0 1 Y N N -31.556 49.952 12.997 ? ? ? CAA 2PF 10 2PF FAA FAA F 0 1 N N N -30.524 49.089 13.089 ? ? ? FAA 2PF 11 2PF PAA PAA P 0 1 N N S -25.809 41.188 20.036 ? ? ? PAA 2PF 12 2PF CAB CAB C 0 1 Y N N -31.602 51.049 13.853 ? ? ? CAB 2PF 13 2PF FAB FAB F 0 1 N N N -32.750 53.053 14.507 ? ? ? FAB 2PF 14 2PF OAB OAB O 0 1 N N N -26.686 42.172 20.708 ? ? ? OAB 2PF 15 2PF CAC CAC C 0 1 Y N N -32.544 49.748 12.040 ? ? ? CAC 2PF 16 2PF FAC FAC F 0 1 N N N -32.471 48.693 11.201 ? ? ? FAC 2PF 17 2PF OAC OAC O 0 1 N N N -24.511 41.653 19.499 ? ? ? OAC 2PF 18 2PF CAD CAD C 0 1 Y N N -32.661 51.949 13.737 ? ? ? CAD 2PF 19 2PF FAD FAD F 0 1 N N N -34.675 52.623 12.676 ? ? ? FAD 2PF 20 2PF CAE CAE C 0 1 Y N N -33.600 50.647 11.932 ? ? ? CAE 2PF 21 2PF FAE FAE F 0 1 N N N -34.565 50.453 11.009 ? ? ? FAE 2PF 22 2PF CAF CAF C 0 1 Y N N -33.654 51.746 12.782 ? ? ? CAF 2PF 23 2PF NAI NAI N 0 1 N N N -20.392 37.723 22.176 ? ? ? NAI 2PF 24 2PF CAJ CAJ C 0 1 Y N N -19.730 36.676 22.659 ? ? ? CAJ 2PF 25 2PF NAK NAK N 0 1 Y N N -19.996 35.813 23.729 ? ? ? NAK 2PF 26 2PF CAL CAL C 0 1 Y N N -19.098 34.693 24.091 ? ? ? CAL 2PF 27 2PF NAM NAM N 0 1 Y N N -17.934 34.581 23.183 ? ? ? NAM 2PF 28 2PF CAN CAN C 0 1 Y N N -17.708 35.475 22.128 ? ? ? CAN 2PF 29 2PF NAO NAO N 0 1 N N N -16.641 35.317 21.351 ? ? ? NAO 2PF 30 2PF CAP CAP C 0 1 Y N N -18.591 36.519 21.880 ? ? ? CAP 2PF 31 2PF NAQ NAQ N 0 1 N N N -18.607 37.483 20.964 ? ? ? NAQ 2PF 32 2PF CAR CAR C 0 1 N N N -19.705 38.213 21.146 ? ? ? CAR 2PF 33 2PF OAW OAW O 0 1 N N N -26.623 40.516 18.820 ? ? ? OAW 2PF 34 2PF PAX PAX P 0 1 N N S -28.202 40.227 18.952 ? ? ? PAX 2PF 35 2PF OAY OAY O 0 1 N N N -28.668 39.529 17.734 ? ? ? OAY 2PF 36 2PF OAZ OAZ O 0 1 N N N -28.472 39.606 20.269 ? ? ? OAZ 2PF 37 2PF OBA OBA O 0 1 N N N -28.844 41.703 18.972 ? ? ? OBA 2PF 38 2PF CBB CBB C 0 1 N N N -28.882 42.482 17.773 ? ? ? CBB 2PF 39 2PF CBC CBC C 0 1 N N R -29.364 43.906 18.054 ? ? ? CBC 2PF 40 2PF OBD OBD O 0 1 N N N -28.591 44.471 19.116 ? ? ? OBD 2PF 41 2PF CBE CBE C 0 1 N N S -29.238 44.771 16.799 ? ? ? CBE 2PF 42 2PF OBF OBF O 0 1 N N N -30.137 44.285 15.799 ? ? ? OBF 2PF 43 2PF CBG CBG C 0 1 N N S -29.551 46.241 17.090 ? ? ? CBG 2PF 44 2PF OBH OBH O 0 1 N N N -28.696 46.719 18.132 ? ? ? OBH 2PF 45 2PF CBI CBI C 0 1 N N N -29.344 47.084 15.831 ? ? ? CBI 2PF 46 2PF NBJ NBJ N 0 1 N N N -29.425 48.532 16.127 ? ? ? NBJ 2PF 47 2PF CBK CBK C 0 1 N N N -30.657 49.172 16.278 ? ? ? CBK 2PF 48 2PF NBL NBL N 0 1 N N N -31.851 48.447 16.202 ? ? ? NBL 2PF 49 2PF CBM CBM C 0 1 N N N -33.081 49.078 16.426 ? ? ? CBM 2PF 50 2PF OBN OBN O 0 1 N N N -34.118 48.420 16.353 ? ? ? OBN 2PF 51 2PF NBO NBO N 0 1 N N N -33.138 50.440 16.746 ? ? ? NBO 2PF 52 2PF CBP CBP C 0 1 N N N -31.982 51.230 16.813 ? ? ? CBP 2PF 53 2PF OBQ OBQ O 0 1 N N N -32.077 52.409 17.148 ? ? ? OBQ 2PF 54 2PF CBR CBR C 0 1 N N S -30.665 50.702 16.237 ? ? ? CBR 2PF 55 2PF NBS NBS N 0 1 N N R -29.496 51.258 16.940 ? ? ? NBS 2PF 56 2PF CBT CBT C 0 1 Y N N -28.268 49.270 16.400 ? ? ? CBT 2PF 57 2PF CBU CBU C 0 1 Y N N -28.346 50.627 16.699 ? ? ? CBU 2PF 58 2PF CBV CBV C 0 1 Y N N -27.032 48.636 16.339 ? ? ? CBV 2PF 59 2PF CBW CBW C 0 1 Y N N -27.167 51.336 16.908 ? ? ? CBW 2PF 60 2PF CBX CBX C 0 1 Y N N -25.929 50.708 16.845 ? ? ? CBX 2PF 61 2PF CBY CBY C 0 1 N N N -24.651 51.517 17.074 ? ? ? CBY 2PF 62 2PF CBZ CBZ C 0 1 N N R -30.422 51.230 14.820 ? ? ? CBZ 2PF 63 2PF CCA CCA C 0 1 N N N -30.146 52.703 15.120 ? ? ? CCA 2PF 64 2PF CCB CCB C 0 1 N N R -29.315 52.618 16.402 ? ? ? CCB 2PF 65 2PF OCC OCC O 0 1 N N N -29.786 53.582 17.347 ? ? ? OCC 2PF 66 2PF CCD CCD C 0 1 N N N -24.636 48.693 16.565 ? ? ? CCD 2PF 67 2PF CCE CCE C 0 1 Y N N -25.862 49.348 16.567 ? ? ? CCE 2PF 68 2PF "H1'" "H1'" H 0 1 N N N -21.681 37.942 23.754 ? ? ? "H1'" 2PF 69 2PF "H2'" "H2'" H 0 1 N N N -21.571 40.145 21.499 ? ? ? "H2'" 2PF 70 2PF "HO2'" "HO2'" H 0 0 N N N -21.128 41.374 23.307 ? ? ? "HO2'" 2PF 71 2PF "H3'" "H3'" H 0 1 N N N -23.795 40.783 22.658 ? ? ? "H3'" 2PF 72 2PF "HO3'" "HO3'" H 0 0 N N N -24.346 39.707 24.561 ? ? ? "HO3'" 2PF 73 2PF "H4'" "H4'" H 0 1 N N N -24.684 38.122 22.760 ? ? ? "H4'" 2PF 74 2PF "H5'" "H5'" H 0 1 N N N -23.661 39.598 20.270 ? ? ? "H5'" 2PF 75 2PF "H5'A" "H5'A" H 0 0 N N N -24.786 38.196 20.255 ? ? ? "H5'A" 2PF 76 2PF HOAB HOAB H 0 0 N N N -26.268 43.025 20.703 ? ? ? HOAB 2PF 77 2PF HAL HAL H 0 1 N N N -19.273 34.030 24.926 ? ? ? HAL 2PF 78 2PF HNAO HNAO H 0 0 N N N -16.118 34.522 21.659 ? ? ? HNAO 2PF 79 2PF HNAA HNAA H 0 0 N N N -16.935 35.176 20.406 ? ? ? HNAA 2PF 80 2PF HAR HAR H 0 1 N N N -19.993 39.068 20.552 ? ? ? HAR 2PF 81 2PF HOAZ HOAZ H 0 0 N N N -28.939 38.788 20.144 ? ? ? HOAZ 2PF 82 2PF HBB HBB H 0 1 N N N -27.870 42.526 17.345 ? ? ? HBB 2PF 83 2PF HBBA HBBA H 0 0 N N N -29.572 42.006 17.061 ? ? ? HBBA 2PF 84 2PF HBC HBC H 0 1 N N N -30.423 43.873 18.349 ? ? ? HBC 2PF 85 2PF HOBD HOBD H 0 0 N N N -28.891 45.356 19.290 ? ? ? HOBD 2PF 86 2PF HBE HBE H 0 1 N N N -28.198 44.709 16.446 ? ? ? HBE 2PF 87 2PF HOBF HOBF H 0 0 N N N -30.061 44.820 15.018 ? ? ? HOBF 2PF 88 2PF HBG HBG H 0 1 N N N -30.600 46.325 17.409 ? ? ? HBG 2PF 89 2PF HOBH HOBH H 0 0 N N N -28.893 47.631 18.310 ? ? ? HOBH 2PF 90 2PF HBI HBI H 0 1 N N N -28.350 46.862 15.416 ? ? ? HBI 2PF 91 2PF HBIA HBIA H 0 0 N N N -30.125 46.828 15.101 ? ? ? HBIA 2PF 92 2PF HNBO HNBO H 0 0 N N N -34.026 50.860 16.932 ? ? ? HNBO 2PF 93 2PF HBV HBV H 0 1 N N N -26.982 47.581 16.112 ? ? ? HBV 2PF 94 2PF HBW HBW H 0 1 N N N -27.215 52.393 17.123 ? ? ? HBW 2PF 95 2PF HBY HBY H 0 1 N N N -24.395 51.504 18.144 ? ? ? HBY 2PF 96 2PF HBYA HBYA H 0 0 N N N -23.828 51.074 16.495 ? ? ? HBYA 2PF 97 2PF HBYB HBYB H 0 0 N N N -24.811 52.555 16.748 ? ? ? HBYB 2PF 98 2PF HBZ HBZ H 0 1 N N N -29.621 50.692 14.292 ? ? ? HBZ 2PF 99 2PF HCA HCA H 0 1 N N N -29.596 53.194 14.304 ? ? ? HCA 2PF 100 2PF HCAA HCAA H 0 0 N N N -31.074 53.275 15.267 ? ? ? HCAA 2PF 101 2PF HCB HCB H 0 1 N N N -28.253 52.824 16.201 ? ? ? HCB 2PF 102 2PF HOCC HOCC H 0 0 N N N -30.706 53.427 17.526 ? ? ? HOCC 2PF 103 2PF HCD HCD H 0 1 N N N -24.210 48.713 15.551 ? ? ? HCD 2PF 104 2PF HCDA HCDA H 0 0 N N N -23.950 49.198 17.261 ? ? ? HCDA 2PF 105 2PF HCDB HCDB H 0 0 N N N -24.778 47.649 16.882 ? ? ? HCDB 2PF 106 # # 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 2PF "O4'" "C1'" SING N N 1 2PF NAI "C1'" SING N N 2 2PF "C2'" "C1'" SING N N 3 2PF "C1'" "H1'" SING N N 4 2PF "C2'" "C3'" SING N N 5 2PF "C2'" "O2'" SING N N 6 2PF "C2'" "H2'" SING N N 7 2PF "O2'" "HO2'" SING N N 8 2PF "C4'" "C3'" SING N N 9 2PF "C3'" "O3'" SING N N 10 2PF "C3'" "H3'" SING N N 11 2PF "O3'" "HO3'" SING N N 12 2PF "C5'" "C4'" SING N N 13 2PF "O4'" "C4'" SING N N 14 2PF "C4'" "H4'" SING N N 15 2PF "C5'" "O5'" SING N N 16 2PF "C5'" "H5'" SING N N 17 2PF "C5'" "H5'A" SING N N 18 2PF PAA "O5'" SING N N 19 2PF CAC CAA DOUB Y N 20 2PF CAA FAA SING N N 21 2PF CAA CAB SING Y N 22 2PF OAW PAA SING N N 23 2PF OAC PAA DOUB N N 24 2PF PAA OAB SING N N 25 2PF CAD CAB DOUB Y N 26 2PF CAB CBZ SING N N 27 2PF CAD FAB SING N N 28 2PF OAB HOAB SING N N 29 2PF FAC CAC SING N N 30 2PF CAE CAC SING Y N 31 2PF CAF CAD SING Y N 32 2PF FAD CAF SING N N 33 2PF FAE CAE SING N N 34 2PF CAE CAF DOUB Y N 35 2PF CAR NAI SING N N 36 2PF NAI CAJ SING N N 37 2PF CAP CAJ SING Y N 38 2PF CAJ NAK DOUB Y N 39 2PF NAK CAL SING Y N 40 2PF NAM CAL DOUB Y N 41 2PF CAL HAL SING N N 42 2PF CAN NAM SING Y N 43 2PF NAO CAN SING N N 44 2PF CAP CAN DOUB Y N 45 2PF NAO HNAO SING N N 46 2PF NAO HNAA SING N N 47 2PF NAQ CAP SING N N 48 2PF NAQ CAR DOUB N N 49 2PF CAR HAR SING N N 50 2PF OAW PAX SING N N 51 2PF OAY PAX DOUB N N 52 2PF PAX OBA SING N N 53 2PF PAX OAZ SING N N 54 2PF OAZ HOAZ SING N N 55 2PF CBB OBA SING N N 56 2PF CBB CBC SING N N 57 2PF CBB HBB SING N N 58 2PF CBB HBBA SING N N 59 2PF CBE CBC SING N N 60 2PF CBC OBD SING N N 61 2PF CBC HBC SING N N 62 2PF OBD HOBD SING N N 63 2PF OBF CBE SING N N 64 2PF CBE CBG SING N N 65 2PF CBE HBE SING N N 66 2PF OBF HOBF SING N N 67 2PF CBI CBG SING N N 68 2PF CBG OBH SING N N 69 2PF CBG HBG SING N N 70 2PF OBH HOBH SING N N 71 2PF CBI NBJ SING N N 72 2PF CBI HBI SING N N 73 2PF CBI HBIA SING N N 74 2PF NBJ CBK SING N N 75 2PF NBJ CBT SING N N 76 2PF NBL CBK DOUB N N 77 2PF CBR CBK SING N N 78 2PF NBL CBM SING N N 79 2PF OBN CBM DOUB N N 80 2PF CBM NBO SING N N 81 2PF NBO CBP SING N N 82 2PF NBO HNBO SING N N 83 2PF CBR CBP SING N N 84 2PF CBP OBQ DOUB N N 85 2PF CBZ CBR SING N N 86 2PF CBR NBS SING N N 87 2PF CCB NBS SING N N 88 2PF CBU NBS SING N N 89 2PF CBV CBT DOUB Y N 90 2PF CBT CBU SING Y N 91 2PF CBU CBW DOUB Y N 92 2PF CBV CCE SING Y N 93 2PF CBV HBV SING N N 94 2PF CBX CBW SING Y N 95 2PF CBW HBW SING N N 96 2PF CCE CBX DOUB Y N 97 2PF CBX CBY SING N N 98 2PF CBY HBY SING N N 99 2PF CBY HBYA SING N N 100 2PF CBY HBYB SING N N 101 2PF CBZ CCA SING N N 102 2PF CBZ HBZ SING N N 103 2PF CCA CCB SING N N 104 2PF CCA HCA SING N N 105 2PF CCA HCAA SING N N 106 2PF CCB OCC SING N N 107 2PF CCB HCB SING N N 108 2PF OCC HOCC SING N N 109 2PF CCD CCE SING N N 110 2PF CCD HCD SING N N 111 2PF CCD HCDA SING N N 112 2PF CCD HCDB SING N N 113 # # 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 2PF InChI InChI 1.03 "InChI=1S/C36H38F5N9O16P2/c1-11-3-14-15(4-12(11)2)50-19(53)5-13(20-21(37)23(39)25(41)24(40)22(20)38)36(50)33(46-35(58)47-34(36)57)48(14)6-16(51)27(54)17(52)7-63-67(59,60)66-68(61,62)64-8-18-28(55)29(56)32(65-18)49-10-45-26-30(42)43-9-44-31(26)49/h3-4,9-10,13,16-19,27-29,32,51-56H,5-8H2,1-2H3,(H,59,60)(H,61,62)(H2,42,43,44)(H,47,57,58)/t13-,16+,17-,18-,19-,27+,28-,29-,32-,36+/m1/s1" 2PF InChIKey InChI 1.03 QDMUANQYABZWEZ-AWBLDTLLSA-N 2PF SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F" 2PF SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F" 2PF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34[N@@]2[C@@H](C[C@@H]4c5c(c(c(c(c5F)F)F)F)F)O)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O" 2PF SMILES "OpenEye OEToolkits" 1.7.5 "Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8c(c(c(c(c8F)F)F)F)F)O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2PF "Create component" 2010-01-10 PDBJ 2PF "Modify descriptor" 2011-06-04 RCSB 2PF "Modify descriptor" 2012-01-05 RCSB ##