data_SDX # _chem_comp.id SDX _chem_comp.name "s-citryldethia Coenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H46 N7 O22 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 925.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SDX _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 2R9E _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 SDX C2 C2 C 0 1 N N N 12.357 61.517 -11.829 -13.078 -0.396 0.627 C2 SDX 1 SDX O51 O51 O 0 1 N N N 8.758 61.421 -8.215 -18.917 -0.605 2.706 O51 SDX 2 SDX C50 C50 C 0 1 N N N 8.975 60.821 -9.288 -17.838 -0.227 2.003 C50 SDX 3 SDX O52 O52 O 0 1 N N N 8.052 60.245 -9.878 -17.912 0.706 1.239 O52 SDX 4 SDX C40 C40 C 0 1 N N N 10.363 60.745 -9.934 -16.535 -0.966 2.167 C40 SDX 5 SDX C20 C20 C 0 1 N N R 11.421 61.786 -9.513 -15.475 -0.338 1.260 C20 SDX 6 SDX C30 C30 C 0 1 N N N 11.856 61.496 -8.092 -15.283 1.108 1.637 C30 SDX 7 SDX O32 O32 O 0 1 N N N 11.820 60.320 -7.696 -15.492 1.977 0.823 O32 SDX 8 SDX O31 O31 O 0 1 N N N 12.292 62.424 -7.365 -14.881 1.431 2.876 O31 SDX 9 SDX O20 O20 O 0 1 N N N 10.864 63.105 -9.607 -15.903 -0.423 -0.101 O20 SDX 10 SDX C3 C3 C 0 1 N N N 12.714 61.785 -10.384 -14.152 -1.089 1.426 C3 SDX 11 SDX O2 O2 O 0 1 N N N 12.432 60.366 -12.224 -13.344 0.595 -0.010 O2 SDX 12 SDX C1 C1 C 0 1 N N N 11.889 62.632 -12.758 -11.672 -0.937 0.628 C1 SDX 13 SDX CP2 CP2 C 0 1 N N N 11.409 62.102 -14.129 -10.786 -0.056 -0.256 CP2 SDX 14 SDX CP3 CP3 C 0 1 N N N 12.597 61.966 -15.096 -9.358 -0.606 -0.255 CP3 SDX 15 SDX NP4 NP4 N 0 1 N N N 12.296 61.256 -16.326 -8.510 0.238 -1.101 NP4 SDX 16 SDX CP5 CP5 C 0 1 N N N 12.465 61.876 -17.517 -7.203 -0.056 -1.251 CP5 SDX 17 SDX OP5 OP5 O 0 1 N N N 12.887 63.021 -17.587 -6.729 -1.019 -0.686 OP5 SDX 18 SDX CP6 CP6 C 0 1 N N N 12.095 61.127 -18.771 -6.331 0.811 -2.121 CP6 SDX 19 SDX CP7 CP7 C 0 1 N N N 11.179 61.971 -19.677 -4.903 0.262 -2.120 CP7 SDX 20 SDX NP8 NP8 N 0 1 N N N 9.888 62.023 -19.013 -4.052 1.108 -2.969 NP8 SDX 21 SDX CP9 CP9 C 0 1 N N S 8.808 61.246 -19.537 -2.671 0.609 -2.992 CP9 SDX 22 SDX OP9 OP9 O 0 1 N N N 9.182 59.989 -20.019 -2.453 -0.136 -4.191 OP9 SDX 23 SDX CQ0 CQ0 C 0 1 N N R 7.546 61.302 -18.654 -1.701 1.792 -2.944 CQ0 SDX 24 SDX OQ0 OQ0 O 0 1 N N N 7.290 62.703 -18.483 -1.828 2.561 -4.142 OQ0 SDX 25 SDX CQ1 CQ1 C 0 1 N N N 7.384 60.551 -17.316 -0.268 1.272 -2.822 CQ1 SDX 26 SDX CQ3 CQ3 C 0 1 N N N 8.318 61.070 -16.191 0.110 0.513 -4.096 CQ3 SDX 27 SDX CQ4 CQ4 C 0 1 N N N 7.491 59.045 -17.510 0.688 2.451 -2.628 CQ4 SDX 28 SDX CQ2 CQ2 C 0 1 N N N 5.958 60.839 -16.864 -0.167 0.331 -1.619 CQ2 SDX 29 SDX OA6 OA6 O 0 1 N N N 5.017 60.439 -17.882 1.172 -0.155 -1.505 OA6 SDX 30 SDX PA2 PA2 P 0 1 N N R 3.730 59.586 -17.396 1.640 -1.171 -0.348 PA2 SDX 31 SDX OA4 OA4 O 0 1 N N N 3.127 60.270 -16.181 0.882 -2.580 -0.532 OA4 SDX 32 SDX OA5 OA5 O 0 1 N N N 4.023 58.088 -17.286 1.305 -0.600 0.976 OA5 SDX 33 SDX OA3 OA3 O 0 1 N N N 2.821 59.843 -18.696 3.231 -1.401 -0.446 OA3 SDX 34 SDX PA1 PA1 P 0 1 N N S 2.957 59.034 -20.079 4.335 -2.022 0.548 PA1 SDX 35 SDX OA1 OA1 O 0 1 N N N 4.296 58.347 -20.321 4.052 -1.585 1.933 OA1 SDX 36 SDX OA2 OA2 O 0 1 N N N 1.691 58.243 -20.256 4.284 -3.629 0.470 OA2 SDX 37 SDX OB5 OB5 O 0 1 N N N 2.938 60.282 -21.120 5.798 -1.510 0.112 OB5 SDX 38 SDX CB5 CB5 C 0 1 N N N 1.787 61.135 -21.244 6.979 -1.802 0.860 CB5 SDX 39 SDX CB4 CB4 C 0 1 N N R 1.826 61.842 -22.597 8.189 -1.168 0.171 CB4 SDX 40 SDX CB3 CB3 C 0 1 N N S 2.254 60.920 -23.739 9.482 -1.566 0.909 CB3 SDX 41 SDX OB3 OB3 O 0 1 N N N 1.661 61.389 -24.947 10.360 -2.276 0.034 OB3 SDX 42 SDX PB3 PB3 P 0 1 N N N 0.384 60.705 -25.690 10.853 -3.782 0.318 PB3 SDX 43 SDX OA8 OA8 O 0 1 N N N -0.015 61.839 -26.615 11.478 -3.852 1.658 OA8 SDX 44 SDX OA9 OA9 O 0 1 N N N -0.601 60.383 -24.581 9.590 -4.780 0.262 OA9 SDX 45 SDX OA7 OA7 O 0 1 N N N 0.995 59.482 -26.380 11.929 -4.215 -0.799 OA7 SDX 46 SDX OB4 OB4 O 0 1 N N N 2.778 62.935 -22.582 8.089 0.265 0.228 OB4 SDX 47 SDX CB1 CB1 C 0 1 N N R 3.829 62.651 -23.515 9.433 0.777 0.352 CB1 SDX 48 SDX CB2 CB2 C 0 1 N N R 3.746 61.177 -23.849 10.109 -0.215 1.332 CB2 SDX 49 SDX OB2 OB2 O 0 1 N N N 4.322 60.799 -25.117 11.526 -0.230 1.146 OB2 SDX 50 SDX NA9 NA9 N 0 1 Y N N 5.097 62.969 -22.795 9.420 2.130 0.915 NA9 SDX 51 SDX CA4 CA4 C 0 1 Y N N 6.181 63.439 -23.375 10.395 3.082 0.762 CA4 SDX 52 SDX CA5 CA5 C 0 1 Y N N 7.140 63.660 -22.261 9.950 4.210 1.473 CA5 SDX 53 SDX NA7 NA7 N 0 1 Y N N 6.542 63.299 -21.123 8.749 3.893 2.013 NA7 SDX 54 SDX CA8 CA8 C 0 1 Y N N 5.295 62.877 -21.461 8.433 2.674 1.682 CA8 SDX 55 SDX NA3 NA3 N 0 1 Y N N 6.519 63.726 -24.654 11.564 3.136 0.132 NA3 SDX 56 SDX CA2 CA2 C 0 1 Y N N 7.749 64.210 -24.906 12.297 4.228 0.170 CA2 SDX 57 SDX NA1 NA1 N 0 1 Y N N 8.698 64.419 -23.939 11.922 5.312 0.826 NA1 SDX 58 SDX CA6 CA6 C 0 1 Y N N 8.475 64.180 -22.626 10.769 5.352 1.485 CA6 SDX 59 SDX NA6 NA6 N 0 1 N N N 9.430 64.367 -21.678 10.384 6.492 2.169 NA6 SDX 60 SDX HO51 HO51 H 0 0 N N N 7.839 61.342 -7.988 -19.730 -0.101 2.567 HO51 SDX 61 SDX H40 H40 H 0 1 N N N 10.775 59.757 -9.681 -16.209 -0.901 3.205 H40 SDX 62 SDX H40A H40A H 0 0 N N N 10.185 60.946 -11.001 -16.674 -2.012 1.895 H40A SDX 63 SDX HO31 HO31 H 0 0 N N N 12.563 62.069 -6.526 -14.772 2.372 3.071 HO31 SDX 64 SDX HO20 HO20 H 0 0 N N N 10.741 63.460 -8.735 -16.046 -1.327 -0.413 HO20 SDX 65 SDX H3 H3 H 0 1 N N N 13.395 61.000 -10.025 -14.267 -2.112 1.070 H3 SDX 66 SDX H3A H3A H 0 1 N N N 13.205 62.766 -10.307 -13.871 -1.100 2.479 H3A SDX 67 SDX H1 H1 H 0 1 N N N 11.052 63.158 -12.276 -11.283 -0.938 1.646 H1 SDX 68 SDX H1A H1A H 0 1 N N N 12.745 63.299 -12.938 -11.674 -1.956 0.240 H1A SDX 69 SDX HP2 HP2 H 0 1 N N N 10.941 61.116 -13.991 -11.174 -0.056 -1.274 HP2 SDX 70 SDX HP2A HP2A H 0 0 N N N 10.683 62.811 -14.552 -10.784 0.962 0.133 HP2A SDX 71 SDX HP3 HP3 H 0 1 N N N 12.929 62.979 -15.365 -8.969 -0.606 0.764 HP3 SDX 72 SDX HP3A HP3A H 0 0 N N N 13.364 61.377 -14.572 -9.360 -1.624 -0.643 HP3A SDX 73 SDX HNP4 HNP4 H 0 0 N N N 11.965 60.313 -16.293 -8.889 1.008 -1.553 HNP4 SDX 74 SDX HP6 HP6 H 0 1 N N N 13.014 60.882 -19.324 -6.719 0.812 -3.139 HP6 SDX 75 SDX HP6A HP6A H 0 0 N N N 11.555 60.213 -18.484 -6.328 1.830 -1.733 HP6A SDX 76 SDX HP7 HP7 H 0 1 N N N 11.589 62.984 -19.805 -4.514 0.262 -1.102 HP7 SDX 77 SDX HP7A HP7A H 0 0 N N N 11.094 61.530 -20.681 -4.905 -0.757 -2.509 HP7A SDX 78 SDX HNP8 HNP8 H 0 0 N N N 10.038 61.704 -18.077 -4.428 1.176 -3.903 HNP8 SDX 79 SDX HP9 HP9 H 0 1 N N N 8.490 61.745 -20.464 -2.502 -0.034 -2.128 HP9 SDX 80 SDX HOP9 HOP9 H 0 0 N N N 9.267 60.024 -20.965 -2.586 0.374 -5.002 HOP9 SDX 81 SDX HQ0 HQ0 H 0 1 N N N 6.823 60.689 -19.212 -1.935 2.419 -2.083 HQ0 SDX 82 SDX HOQ0 HOQ0 H 0 0 N N N 7.233 62.904 -17.556 -1.635 2.066 -4.949 HOQ0 SDX 83 SDX HQ3 HQ3 H 0 1 N N N 9.337 61.193 -16.587 -0.088 1.141 -4.964 HQ3 SDX 84 SDX HQ3A HQ3A H 0 0 N N N 7.948 62.039 -15.825 1.169 0.258 -4.066 HQ3A SDX 85 SDX HQ3B HQ3B H 0 0 N N N 8.332 60.346 -15.363 -0.482 -0.400 -4.164 HQ3B SDX 86 SDX HQ4 HQ4 H 0 1 N N N 7.517 58.814 -18.585 0.480 2.934 -1.674 HQ4 SDX 87 SDX HQ4A HQ4A H 0 0 N N N 8.413 58.679 -17.034 1.717 2.090 -2.636 HQ4A SDX 88 SDX HQ4B HQ4B H 0 0 N N N 6.621 58.554 -17.051 0.549 3.168 -3.437 HQ4B SDX 89 SDX HQ2 HQ2 H 0 1 N N N 5.752 60.278 -15.941 -0.436 0.871 -0.712 HQ2 SDX 90 SDX HQ2A HQ2A H 0 0 N N N 5.852 61.919 -16.684 -0.848 -0.509 -1.757 HQ2A SDX 91 SDX HOA4 HOA4 H 0 0 N N N 3.001 59.632 -15.488 1.056 -3.013 -1.379 HOA4 SDX 92 SDX HOA2 HOA2 H 0 0 N N N 1.300 58.076 -19.406 4.460 -3.986 -0.411 HOA2 SDX 93 SDX HB5 HB5 H 0 1 N N N 0.871 60.530 -21.172 6.881 -1.397 1.867 HB5 SDX 94 SDX HB5A HB5A H 0 0 N N N 1.794 61.883 -20.437 7.117 -2.882 0.915 HB5A SDX 95 SDX HB4 HB4 H 0 1 N N N 0.798 62.194 -22.766 8.238 -1.495 -0.868 HB4 SDX 96 SDX HB3 HB3 H 0 1 N N N 1.980 59.868 -23.574 9.249 -2.170 1.787 HB3 SDX 97 SDX HOA9 HOA9 H 0 0 N N N -0.137 60.316 -23.755 9.131 -4.786 -0.589 HOA9 SDX 98 SDX HOA7 HOA7 H 0 0 N N N 1.122 59.669 -27.303 12.270 -5.113 -0.689 HOA7 SDX 99 SDX HB1 HB1 H 0 1 N N N 3.766 63.227 -24.450 9.937 0.770 -0.614 HB1 SDX 100 SDX HB2 HB2 H 0 1 N N N 4.354 60.554 -23.176 9.856 0.025 2.365 HB2 SDX 101 SDX HOB2 HOB2 H 0 0 N N N 3.633 60.716 -25.766 11.964 0.594 1.397 HOB2 SDX 102 SDX HA8 HA8 H 0 1 N N N 4.560 62.516 -20.757 7.525 2.169 1.974 HA8 SDX 103 SDX HA2 HA2 H 0 1 N N N 8.003 64.447 -25.928 13.242 4.239 -0.353 HA2 SDX 104 SDX HNA6 HNA6 H 0 0 N N N 10.329 64.413 -22.114 10.958 7.274 2.170 HNA6 SDX 105 SDX HNAA HNAA H 0 0 N N N 9.252 65.222 -21.190 9.539 6.509 2.646 HNAA SDX 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 SDX C1 C2 SING N N 1 SDX O2 C2 DOUB N N 2 SDX C2 C3 SING N N 3 SDX C50 O51 SING N N 4 SDX O51 HO51 SING N N 5 SDX C40 C50 SING N N 6 SDX O52 C50 DOUB N N 7 SDX C40 C20 SING N N 8 SDX C40 H40 SING N N 9 SDX C40 H40A SING N N 10 SDX C3 C20 SING N N 11 SDX O20 C20 SING N N 12 SDX C20 C30 SING N N 13 SDX C30 O32 DOUB N N 14 SDX C30 O31 SING N N 15 SDX O31 HO31 SING N N 16 SDX O20 HO20 SING N N 17 SDX C3 H3 SING N N 18 SDX C3 H3A SING N N 19 SDX CP2 C1 SING N N 20 SDX C1 H1 SING N N 21 SDX C1 H1A SING N N 22 SDX CP3 CP2 SING N N 23 SDX CP2 HP2 SING N N 24 SDX CP2 HP2A SING N N 25 SDX NP4 CP3 SING N N 26 SDX CP3 HP3 SING N N 27 SDX CP3 HP3A SING N N 28 SDX CP5 NP4 SING N N 29 SDX NP4 HNP4 SING N N 30 SDX CP6 CP5 SING N N 31 SDX OP5 CP5 DOUB N N 32 SDX CP7 CP6 SING N N 33 SDX CP6 HP6 SING N N 34 SDX CP6 HP6A SING N N 35 SDX CP7 NP8 SING N N 36 SDX CP7 HP7 SING N N 37 SDX CP7 HP7A SING N N 38 SDX CP9 NP8 SING N N 39 SDX NP8 HNP8 SING N N 40 SDX OP9 CP9 SING N N 41 SDX CP9 CQ0 SING N N 42 SDX CP9 HP9 SING N N 43 SDX OP9 HOP9 SING N N 44 SDX CQ0 OQ0 SING N N 45 SDX CQ0 CQ1 SING N N 46 SDX CQ0 HQ0 SING N N 47 SDX OQ0 HOQ0 SING N N 48 SDX CQ4 CQ1 SING N N 49 SDX CQ1 CQ2 SING N N 50 SDX CQ1 CQ3 SING N N 51 SDX CQ3 HQ3 SING N N 52 SDX CQ3 HQ3A SING N N 53 SDX CQ3 HQ3B SING N N 54 SDX CQ4 HQ4 SING N N 55 SDX CQ4 HQ4A SING N N 56 SDX CQ4 HQ4B SING N N 57 SDX OA6 CQ2 SING N N 58 SDX CQ2 HQ2 SING N N 59 SDX CQ2 HQ2A SING N N 60 SDX OA6 PA2 SING N N 61 SDX OA3 PA2 SING N N 62 SDX PA2 OA5 DOUB N N 63 SDX PA2 OA4 SING N N 64 SDX OA4 HOA4 SING N N 65 SDX PA1 OA3 SING N N 66 SDX OB5 PA1 SING N N 67 SDX OA1 PA1 DOUB N N 68 SDX OA2 PA1 SING N N 69 SDX OA2 HOA2 SING N N 70 SDX CB5 OB5 SING N N 71 SDX CB4 CB5 SING N N 72 SDX CB5 HB5 SING N N 73 SDX CB5 HB5A SING N N 74 SDX CB3 CB4 SING N N 75 SDX CB4 OB4 SING N N 76 SDX CB4 HB4 SING N N 77 SDX OB3 CB3 SING N N 78 SDX CB2 CB3 SING N N 79 SDX CB3 HB3 SING N N 80 SDX PB3 OB3 SING N N 81 SDX OA8 PB3 DOUB N N 82 SDX OA7 PB3 SING N N 83 SDX PB3 OA9 SING N N 84 SDX OA9 HOA9 SING N N 85 SDX OA7 HOA7 SING N N 86 SDX CB1 OB4 SING N N 87 SDX CB2 CB1 SING N N 88 SDX CB1 NA9 SING N N 89 SDX CB1 HB1 SING N N 90 SDX OB2 CB2 SING N N 91 SDX CB2 HB2 SING N N 92 SDX OB2 HOB2 SING N N 93 SDX CA4 NA9 SING Y N 94 SDX NA9 CA8 SING Y N 95 SDX NA3 CA4 DOUB Y N 96 SDX CA4 CA5 SING Y N 97 SDX CA6 CA5 DOUB Y N 98 SDX CA5 NA7 SING Y N 99 SDX CA8 NA7 DOUB Y N 100 SDX CA8 HA8 SING N N 101 SDX CA2 NA3 SING Y N 102 SDX CA2 NA1 DOUB Y N 103 SDX CA2 HA2 SING N N 104 SDX NA1 CA6 SING Y N 105 SDX CA6 NA6 SING N N 106 SDX NA6 HNA6 SING N N 107 SDX NA6 HNAA SING N N 108 # 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 SDX SMILES ACDLabs 10.04 "O=C(O)C(O)(CC(=O)O)CC(=O)CCCNC(=O)CCNC(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" SDX SMILES_CANONICAL CACTVS 3.341 "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@H](O)NCCC(=O)NCCCC(=O)C[C@@](O)(CC(O)=O)C(O)=O" SDX SMILES CACTVS 3.341 "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)[CH](O)NCCC(=O)NCCCC(=O)C[C](O)(CC(O)=O)C(O)=O" SDX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "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@@H](NCCC(=O)NCCCC(=O)C[C@@](CC(=O)O)(C(=O)O)O)O)O" SDX SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(NCCC(=O)NCCCC(=O)CC(CC(=O)O)(C(=O)O)O)O)O" SDX InChI InChI 1.03 ;InChI=1S/C28H46N7O22P3/c1-27(2,21(41)24(42)31-7-5-16(37)30-6-3-4-14(36)8-28(45,26(43)44)9-17(38)39)11-54-60(51,52)57-59(49,50)53-10-15-20(56-58(46,47)48)19(40)25(55-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-13,15,19-21,24-25,31,40-42,45H,3-11H2,1-2H3,(H,30,37)(H,38,39)(H,43,44)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t15-,19-,20-,21+,24+,25-,28-/m1/s1 ; SDX InChIKey InChI 1.03 JCKIRWYQPYQCEC-LWCHDFGBSA-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 SDX "SYSTEMATIC NAME" ACDLabs 10.04 ;(2R)-2-{(11S,12R,16R,18S)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-11,12,16,18-tetrahydroxy-13,13-dimethyl-16,18-dioxido-2,7-dioxo-15,17,19-trioxa-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name) ; SDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[5-[3-[[(1S,2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1,2-dihydroxy-3,3-dimethyl-butyl]amino]propanoylamino]-2-oxo-pentyl]-2-hydroxy-butanedioic 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 SDX "Create component" 2008-09-16 RCSB SDX "Modify aromatic_flag" 2011-06-04 RCSB SDX "Modify descriptor" 2011-06-04 RCSB #