data_FD5 # _chem_comp.id FD5 _chem_comp.name "[5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazinyl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H54 N9 O21 P S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FAD DERIVATIVE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-12 _chem_comp.pdbx_modified_date 2021-03-01 _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 1180.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FD5 _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 4C14 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 FD5 P P P 0 1 N N N 3.247 28.489 16.190 -14.916 4.983 -0.017 P FD5 1 FD5 N1 N1 N 0 1 N N N 8.397 33.337 10.924 -7.920 -1.104 0.672 N1 FD5 2 FD5 C2 C2 C 0 1 N N N 9.167 33.349 9.714 -6.603 -0.927 0.736 C2 FD5 3 FD5 O2 O2 O 0 1 N N N 8.543 33.306 8.487 -6.182 -0.014 1.425 O2 FD5 4 FD5 N3 N3 N 0 1 N N N 10.567 33.408 9.781 -5.711 -1.690 0.089 N3 FD5 5 FD5 C4 C4 C 0 1 N N N 11.227 33.443 11.032 -6.104 -2.721 -0.694 C4 FD5 6 FD5 O4 O4 O 0 1 N N N 12.596 33.493 11.096 -5.296 -3.415 -1.281 O4 FD5 7 FD5 N5 N5 N 0 1 N N N 10.956 33.475 13.594 -8.048 -3.939 -1.533 N5 FD5 8 FD5 C6 C6 C 0 1 Y N N 10.600 33.500 15.981 -9.879 -5.186 -2.401 C6 FD5 9 FD5 C7 C7 C 0 1 Y N N 9.771 33.484 17.091 -11.223 -5.388 -2.480 C7 FD5 10 FD5 C8 C8 C 0 1 Y N N 8.383 33.430 16.954 -12.108 -4.566 -1.789 C8 FD5 11 FD5 C9 C9 C 0 1 Y N N 7.838 33.390 15.655 -11.642 -3.532 -1.010 C9 FD5 12 FD5 C01 C01 C 0 1 Y N N 2.855 36.167 19.294 9.743 2.985 -0.670 C01 FD5 13 FD5 "C1'" "C1'" C 0 1 N N N 6.808 33.315 12.984 -10.725 -1.399 0.603 "C1'" FD5 14 FD5 C10 C10 C 0 1 N N N 9.039 33.381 12.139 -8.454 -2.073 -0.054 C10 FD5 15 FD5 N10 N10 N 0 1 N N N 8.215 33.371 13.241 -9.800 -2.268 -0.129 N10 FD5 16 FD5 O1P O1P O 0 1 N N N 2.198 29.551 16.114 -16.139 4.349 0.523 O1P FD5 17 FD5 "C2'" "C2'" C 0 1 N N R 6.329 31.700 13.133 -11.113 -0.210 -0.278 "C2'" FD5 18 FD5 "O2'" "O2'" O 0 1 N N N 6.818 30.964 12.239 -9.939 0.529 -0.625 "O2'" FD5 19 FD5 O2P O2P O 0 1 N N N 4.115 28.916 17.347 -15.303 5.912 -1.274 O2P FD5 20 FD5 "C3'" "C3'" C 0 1 N N S 4.746 31.661 13.027 -12.079 0.697 0.486 "C3'" FD5 21 FD5 "O3'" "O3'" O 0 1 N N N 4.250 32.637 14.111 -13.252 -0.041 0.832 "O3'" FD5 22 FD5 O3P O3P O 0 1 N N N 2.521 27.263 16.653 -14.229 5.885 1.126 O3P FD5 23 FD5 "C4'" "C4'" C 0 1 N N R 4.162 30.379 13.289 -12.466 1.887 -0.395 "C4'" FD5 24 FD5 "O4'" "O4'" O 0 1 N N N 2.796 30.595 13.492 -11.293 2.625 -0.741 "O4'" FD5 25 FD5 C4A C4A C 0 1 N N N 10.421 33.436 12.300 -7.559 -2.969 -0.804 C4A FD5 26 FD5 "C5'" "C5'" C 0 1 N N N 4.732 29.628 14.470 -13.432 2.794 0.369 "C5'" FD5 27 FD5 "O5'" "O5'" O 0 1 N N N 4.039 28.456 14.923 -13.885 3.841 -0.492 "O5'" FD5 28 FD5 C5A C5A C 0 1 Y N N 10.083 33.461 14.703 -9.371 -4.135 -1.610 C5A FD5 29 FD5 C7M C7M C 0 1 N N N 10.376 33.527 18.454 -11.758 -6.513 -3.328 C7M FD5 30 FD5 C8M C8M C 0 1 N N N 7.501 33.416 18.152 -13.591 -4.812 -1.894 C8M FD5 31 FD5 C9A C9A C 0 1 Y N N 8.694 33.406 14.558 -10.272 -3.302 -0.909 C9A FD5 32 FD5 CA1 CA1 C 0 1 N N N 12.201 34.383 8.389 -3.703 -2.099 1.312 CA1 FD5 33 FD5 OA1 OA1 O 0 1 N N N 11.240 33.411 8.644 -4.329 -1.411 0.227 OA1 FD5 34 FD5 CAA CAA C 0 1 Y N N 2.455 36.018 17.968 8.591 3.710 -0.660 CAA FD5 35 FD5 CAC CAC C 0 1 Y N N 4.183 36.394 19.648 9.737 1.622 -0.359 CAC FD5 36 FD5 CAD CAD C 0 1 Y N N 5.200 36.480 18.651 8.558 0.980 -0.034 CAD FD5 37 FD5 CAE CAE C 0 1 Y N N 4.788 36.324 17.294 7.354 1.709 -0.017 CAE FD5 38 FD5 CAF CAF C 0 1 Y N N 3.442 36.097 16.984 7.372 3.091 -0.334 CAF FD5 39 FD5 CAG CAG C 0 1 Y N N 5.747 36.398 16.249 6.132 1.089 0.308 CAG FD5 40 FD5 CAH CAH C 0 1 Y N N 5.270 36.239 14.930 4.970 1.841 0.314 CAH FD5 41 FD5 CAI CAI C 0 1 Y N N 3.923 36.010 14.648 5.001 3.201 0.000 CAI FD5 42 FD5 CAJ CAJ C 0 1 Y N N 2.981 35.935 15.669 6.171 3.821 -0.319 CAJ FD5 43 FD5 SAK SAK S 0 1 N N N 1.591 36.063 20.538 11.303 3.795 -1.098 SAK FD5 44 FD5 SAL SAL S 0 1 N N N 3.398 35.815 12.964 3.463 4.156 0.016 SAL FD5 45 FD5 NAM NAM N 0 1 N N N 6.156 36.286 13.755 3.749 1.231 0.638 NAM FD5 46 FD5 NAN NAN N 0 1 N N N 4.523 36.539 21.064 10.939 0.901 -0.377 NAN FD5 47 FD5 OAO OAO O 0 1 N N N 0.471 35.276 19.998 12.735 4.538 -1.492 OAO FD5 48 FD5 NAP NAP N 0 1 N N N 7.125 36.630 16.561 6.093 -0.273 0.624 NAP FD5 49 FD5 OAP OAP O 0 1 N N N 1.130 37.426 20.859 10.500 5.233 -1.308 OAP FD5 50 FD5 OAQ OAQ O 0 1 N N N 2.120 35.408 21.744 11.491 2.755 -2.379 OAQ FD5 51 FD5 OAR OAR O 0 1 N N N 3.556 37.089 12.261 2.053 5.031 0.031 OAR FD5 52 FD5 OAS OAS O 0 1 N N N 1.981 35.414 12.961 4.304 5.518 -0.421 OAS FD5 53 FD5 OAT OAT O 0 1 N N N 4.218 34.784 12.318 3.253 3.790 1.622 OAT FD5 54 FD5 NAU NAU N 0 1 N N N 5.226 37.620 21.503 10.950 -0.431 -0.812 NAU FD5 55 FD5 NAV NAV N 0 1 N N N 7.459 36.718 13.840 3.708 0.213 1.600 NAV FD5 56 FD5 CAW CAW C 0 1 Y N N 8.290 36.706 12.634 2.516 -0.475 1.839 CAW FD5 57 FD5 CAX CAX C 0 1 Y N N 4.971 38.116 22.863 12.122 -1.185 -0.723 CAX FD5 58 FD5 OAX OAX O 0 1 N N N 6.524 36.706 18.978 8.560 -0.347 0.266 OAX FD5 59 FD5 CAY CAY C 0 1 Y N N 9.677 36.790 12.778 2.474 -1.484 2.792 CAY FD5 60 FD5 CAZ CAZ C 0 1 Y N N 10.456 36.778 11.615 1.294 -2.162 3.026 CAZ FD5 61 FD5 CBA CBA C 0 1 Y N N 9.815 36.684 10.393 0.154 -1.835 2.314 CBA FD5 62 FD5 CBB CBB C 0 1 Y N N 8.429 36.598 10.249 0.193 -0.831 1.365 CBB FD5 63 FD5 CBC CBC C 0 1 Y N N 7.645 36.611 11.406 1.369 -0.146 1.129 CBC FD5 64 FD5 CBD CBD C 0 1 Y N N 3.847 37.705 23.533 12.135 -2.505 -1.154 CBD FD5 65 FD5 CBE CBE C 0 1 Y N N 3.576 38.208 24.924 13.296 -3.248 -1.064 CBE FD5 66 FD5 CBF CBF C 0 1 Y N N 4.463 39.068 25.515 14.445 -2.678 -0.546 CBF FD5 67 FD5 CBG CBG C 0 1 Y N N 5.689 39.517 24.782 14.435 -1.364 -0.116 CBG FD5 68 FD5 CBH CBH C 0 1 Y N N 5.936 39.060 23.508 13.279 -0.614 -0.208 CBH FD5 69 FD5 SBI SBI S 0 1 N N N 10.798 36.669 8.904 -1.391 -2.726 2.625 SBI FD5 70 FD5 SBJ SBJ S 0 1 N N N 4.168 39.683 27.158 15.964 -3.656 -0.431 SBJ FD5 71 FD5 OBK OBK O 0 1 N N N 11.207 38.038 8.601 -2.808 -3.542 2.910 OBK FD5 72 FD5 OBL OBL O 0 1 N N N 9.994 36.124 7.812 -0.655 -4.151 2.198 OBL FD5 73 FD5 CBM CBM C 0 1 N N N 12.237 35.670 9.201 -2.221 -1.724 1.366 CBM FD5 74 FD5 OBN OBN O 0 1 N N N 3.411 40.937 27.055 17.357 -4.552 -0.325 OBN FD5 75 FD5 OBO OBO O 0 1 N N N 5.462 39.937 27.804 15.142 -4.834 0.401 OBO FD5 76 FD5 CBP CBP C 0 1 N N N 3.232 38.519 28.106 16.765 -2.304 0.468 CBP FD5 77 FD5 HAA HAA H 0 1 N N N 1.420 35.848 17.711 8.614 4.763 -0.902 HAA FD5 78 FD5 HBB HBB H 0 1 N N N 7.976 36.524 9.272 -0.699 -0.579 0.810 HBB FD5 79 FD5 HBC HBC H 0 1 N N N 6.568 36.549 11.348 1.397 0.641 0.390 HBC FD5 80 FD5 HBD HBD H 0 1 N N N 3.157 37.021 23.062 11.238 -2.951 -1.559 HBD FD5 81 FD5 HBE HBE H 0 1 N N N 2.689 37.893 25.453 13.306 -4.275 -1.399 HBE FD5 82 FD5 HBG HBG H 0 1 N N N 6.380 40.200 25.254 15.334 -0.923 0.289 HBG FD5 83 FD5 HBH HBH H 0 1 N N N 6.820 39.380 22.977 13.274 0.413 0.124 HBH FD5 84 FD5 HAJ HAJ H 0 1 N N N 1.937 35.759 15.458 6.176 4.874 -0.558 HAJ FD5 85 FD5 HOBK HOBK H 0 0 N N N 11.732 38.044 7.809 -3.500 -2.999 3.311 HOBK FD5 86 FD5 HOBL HOBL H 0 0 N N N 10.509 36.112 7.014 0.273 -4.055 1.946 HOBL FD5 87 FD5 HNAM HNAM H 0 0 N N N 6.193 35.354 13.395 2.933 1.513 0.196 HNAM FD5 88 FD5 HBM HBM H 0 1 N N N 12.281 35.417 10.270 -1.764 -1.909 0.394 HBM FD5 89 FD5 HA1 HA1 H 0 1 N N N 13.180 33.900 8.522 -4.184 -1.815 2.248 HA1 FD5 90 FD5 HBMA HBMA H 0 0 N N N 13.134 36.243 8.922 -2.122 -0.668 1.619 HBMA FD5 91 FD5 HNAN HNAN H 0 0 N N N 3.659 36.537 21.567 11.762 1.324 -0.088 HNAN FD5 92 FD5 HOBN HOBN H 0 0 N N N 3.245 41.279 27.925 18.124 -4.137 -0.743 HOBN FD5 93 FD5 HOAO HOAO H 0 0 N N N -0.215 35.211 20.652 12.974 5.267 -0.903 HOAO FD5 94 FD5 HOBO HOBO H 0 0 N N N 5.318 40.266 28.683 14.207 -4.636 0.542 HOBO FD5 95 FD5 HOAP HOAP H 0 0 N N N 0.453 37.383 21.524 11.071 5.969 -1.566 HOAP FD5 96 FD5 HBP HBP H 0 1 N N N 3.062 38.920 29.116 17.788 -2.588 0.714 HBP FD5 97 FD5 HNAP HNAP H 0 0 N N N 7.659 36.653 15.716 6.877 -0.708 0.994 HNAP FD5 98 FD5 HBPA HBPA H 0 0 N N N 2.264 38.340 27.615 16.775 -1.410 -0.154 HBPA FD5 99 FD5 HNAA HNAA H 0 0 N N N 7.216 37.505 17.037 5.281 -0.783 0.472 HNAA FD5 100 FD5 HBPB HBPB H 0 0 N N N 3.788 37.572 28.176 16.213 -2.102 1.386 HBPB FD5 101 FD5 HOAQ HOAQ H 0 0 N N N 1.437 35.357 22.403 10.774 2.114 -2.473 HOAQ FD5 102 FD5 HOAR HOAR H 0 0 N N N 3.276 36.990 11.359 1.271 4.513 0.267 HOAR FD5 103 FD5 HOAS HOAS H 0 0 N N N 1.684 35.305 12.065 4.374 5.648 -1.377 HOAS FD5 104 FD5 HOAT HOAT H 0 0 N N N 3.940 34.677 11.416 2.751 2.978 1.778 HOAT FD5 105 FD5 HNAU HNAU H 0 0 N N N 6.196 37.382 21.452 10.144 -0.829 -1.176 HNAU FD5 106 FD5 HNAV HNAV H 0 0 N N N 7.434 37.662 14.170 4.508 -0.015 2.099 HNAV FD5 107 FD5 HOAX HOAX H 0 0 N N N 7.047 36.731 18.185 8.629 -0.536 1.212 HOAX FD5 108 FD5 HAY HAY H 0 1 N N N 10.133 36.862 13.754 3.364 -1.740 3.349 HAY FD5 109 FD5 HAZ HAZ H 0 1 N N N 11.533 36.841 11.671 1.260 -2.947 3.767 HAZ FD5 110 FD5 H6 H6 H 0 1 N N N 11.670 33.544 16.119 -9.202 -5.831 -2.942 H6 FD5 111 FD5 H9 H9 H 0 1 N N N 6.768 33.347 15.513 -12.337 -2.899 -0.477 H9 FD5 112 FD5 H11 H11 H 0 1 N N N 6.268 33.936 13.714 -11.620 -1.962 0.867 H11 FD5 113 FD5 H12 H12 H 0 1 N N N 6.597 33.677 11.967 -10.243 -1.037 1.511 H12 FD5 114 FD5 H21 H21 H 0 1 N N N 6.607 31.380 14.148 -11.595 -0.572 -1.186 H21 FD5 115 FD5 H31 H31 H 0 1 N N N 4.448 32.033 12.036 -11.596 1.060 1.394 H31 FD5 116 FD5 H51 H51 H 0 1 N N N 5.753 29.320 14.200 -14.287 2.210 0.711 H51 FD5 117 FD5 H52 H52 H 0 1 N N N 4.773 30.331 15.315 -12.921 3.227 1.229 H52 FD5 118 FD5 H20 H20 H 0 1 N N N 6.520 30.071 12.366 -9.458 0.882 0.136 H20 FD5 119 FD5 H30 H30 H 0 1 N N N 3.300 32.663 14.104 -13.734 -0.394 0.072 H30 FD5 120 FD5 H40 H40 H 0 1 N N N 2.547 30.266 14.348 -10.811 2.978 0.019 H40 FD5 121 FD5 H41 H41 H 0 1 N N N 4.296 29.746 12.399 -12.949 1.525 -1.303 H41 FD5 122 FD5 H71 H71 H 0 1 N N N 10.486 34.574 18.774 -11.840 -7.416 -2.723 H71 FD5 123 FD5 H72 H72 H 0 1 N N N 9.724 32.994 19.161 -12.742 -6.243 -3.712 H72 FD5 124 FD5 H73 H73 H 0 1 N N N 11.365 33.045 18.432 -11.080 -6.694 -4.161 H73 FD5 125 FD5 H81 H81 H 0 1 N N N 7.245 34.449 18.432 -13.902 -5.501 -1.110 H81 FD5 126 FD5 H82 H82 H 0 1 N N N 6.580 32.859 17.923 -14.125 -3.868 -1.781 H82 FD5 127 FD5 H83 H83 H 0 1 N N N 8.025 32.929 18.988 -13.820 -5.243 -2.869 H83 FD5 128 FD5 H2P H2P H 0 1 N N N 3.778 29.725 17.715 -15.923 6.623 -1.061 H2P FD5 129 FD5 H3P H3P H 0 1 N N N 1.602 27.467 16.778 -13.420 6.331 0.841 H3P FD5 130 FD5 HA2 HA2 H 0 1 N N N 12.078 34.678 7.337 -3.801 -3.174 1.165 HA2 FD5 131 # # 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 FD5 P O1P DOUB N N 1 FD5 P O2P SING N N 2 FD5 P O3P SING N N 3 FD5 P "O5'" SING N N 4 FD5 N1 C2 SING N N 5 FD5 N1 C10 DOUB N N 6 FD5 C2 O2 DOUB N N 7 FD5 C2 N3 SING N N 8 FD5 N3 C4 SING N N 9 FD5 N3 OA1 SING N N 10 FD5 C4 O4 DOUB N N 11 FD5 C4 C4A SING N N 12 FD5 N5 C4A DOUB N N 13 FD5 N5 C5A SING N N 14 FD5 C6 C7 DOUB Y N 15 FD5 C6 C5A SING Y N 16 FD5 C7 C8 SING Y N 17 FD5 C7 C7M SING N N 18 FD5 C8 C9 DOUB Y N 19 FD5 C8 C8M SING N N 20 FD5 C9 C9A SING Y N 21 FD5 C01 CAA DOUB Y N 22 FD5 C01 CAC SING Y N 23 FD5 C01 SAK SING N N 24 FD5 "C1'" N10 SING N N 25 FD5 "C1'" "C2'" SING N N 26 FD5 C10 N10 SING N N 27 FD5 C10 C4A SING N N 28 FD5 N10 C9A SING N N 29 FD5 "C2'" "O2'" SING N N 30 FD5 "C2'" "C3'" SING N N 31 FD5 "C3'" "O3'" SING N N 32 FD5 "C3'" "C4'" SING N N 33 FD5 "C4'" "O4'" SING N N 34 FD5 "C4'" "C5'" SING N N 35 FD5 "C5'" "O5'" SING N N 36 FD5 C5A C9A DOUB Y N 37 FD5 CA1 OA1 SING N N 38 FD5 CA1 CBM SING N N 39 FD5 CA1 HA1 SING N N 40 FD5 CAA CAF SING Y N 41 FD5 CAA HAA SING N N 42 FD5 CAC CAD DOUB Y N 43 FD5 CAC NAN SING N N 44 FD5 CAD CAE SING Y N 45 FD5 CAD OAX SING N N 46 FD5 CAE CAF DOUB Y N 47 FD5 CAE CAG SING Y N 48 FD5 CAF CAJ SING Y N 49 FD5 CAG CAH DOUB Y N 50 FD5 CAG NAP SING N N 51 FD5 CAH CAI SING Y N 52 FD5 CAH NAM SING N N 53 FD5 CAI CAJ DOUB Y N 54 FD5 CAI SAL SING N N 55 FD5 CAJ HAJ SING N N 56 FD5 SAK OAO SING N N 57 FD5 SAK OAP SING N N 58 FD5 SAK OAQ SING N N 59 FD5 SAL OAR SING N N 60 FD5 SAL OAS SING N N 61 FD5 SAL OAT SING N N 62 FD5 NAM NAV SING N N 63 FD5 NAM HNAM SING N N 64 FD5 NAN NAU SING N N 65 FD5 NAN HNAN SING N N 66 FD5 OAO HOAO SING N N 67 FD5 NAP HNAP SING N N 68 FD5 NAP HNAA SING N N 69 FD5 OAP HOAP SING N N 70 FD5 OAQ HOAQ SING N N 71 FD5 OAR HOAR SING N N 72 FD5 OAS HOAS SING N N 73 FD5 OAT HOAT SING N N 74 FD5 NAU CAX SING N N 75 FD5 NAU HNAU SING N N 76 FD5 NAV CAW SING N N 77 FD5 NAV HNAV SING N N 78 FD5 CAW CAY DOUB Y N 79 FD5 CAW CBC SING Y N 80 FD5 CAX CBD DOUB Y N 81 FD5 CAX CBH SING Y N 82 FD5 OAX HOAX SING N N 83 FD5 CAY CAZ SING Y N 84 FD5 CAY HAY SING N N 85 FD5 CAZ CBA DOUB Y N 86 FD5 CAZ HAZ SING N N 87 FD5 CBA CBB SING Y N 88 FD5 CBA SBI SING N N 89 FD5 CBB CBC DOUB Y N 90 FD5 CBB HBB SING N N 91 FD5 CBC HBC SING N N 92 FD5 CBD CBE SING Y N 93 FD5 CBD HBD SING N N 94 FD5 CBE CBF DOUB Y N 95 FD5 CBE HBE SING N N 96 FD5 CBF CBG SING Y N 97 FD5 CBF SBJ SING N N 98 FD5 CBG CBH DOUB Y N 99 FD5 CBG HBG SING N N 100 FD5 CBH HBH SING N N 101 FD5 SBI OBK SING N N 102 FD5 SBI OBL SING N N 103 FD5 SBI CBM SING N N 104 FD5 SBJ OBN SING N N 105 FD5 SBJ OBO SING N N 106 FD5 SBJ CBP SING N N 107 FD5 OBK HOBK SING N N 108 FD5 OBL HOBL SING N N 109 FD5 CBM HBM SING N N 110 FD5 CBM HBMA SING N N 111 FD5 OBN HOBN SING N N 112 FD5 OBO HOBO SING N N 113 FD5 CBP HBP SING N N 114 FD5 CBP HBPA SING N N 115 FD5 CBP HBPB SING N N 116 FD5 C6 H6 SING N N 117 FD5 C9 H9 SING N N 118 FD5 "C1'" H11 SING N N 119 FD5 "C1'" H12 SING N N 120 FD5 "C2'" H21 SING N N 121 FD5 "O2'" H20 SING N N 122 FD5 "C3'" H31 SING N N 123 FD5 "O3'" H30 SING N N 124 FD5 "O4'" H40 SING N N 125 FD5 "C4'" H41 SING N N 126 FD5 "C5'" H51 SING N N 127 FD5 "C5'" H52 SING N N 128 FD5 C7M H71 SING N N 129 FD5 C7M H72 SING N N 130 FD5 C7M H73 SING N N 131 FD5 C8M H81 SING N N 132 FD5 C8M H82 SING N N 133 FD5 C8M H83 SING N N 134 FD5 O2P H2P SING N N 135 FD5 O3P H3P SING N N 136 FD5 CA1 HA2 SING N N 137 # # 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 FD5 InChI InChI 1.03 "InChI=1S/C42H45N9O21PS4/c1-20-14-27-28(15-21(20)2)50(18-29(52)38(54)30(53)19-72-73(58,59)60)40-37(44-27)41(56)51(42(57)45-40)71-12-13-75(63,64)26-10-6-24(7-11-26)46-48-35-31(76(65,66)67)16-22-17-32(77(68,69)70)36(39(55)33(22)34(35)43)49-47-23-4-8-25(9-5-23)74(3,61)62/h4-12,16-17,46-49,55,61-70H,13,18-19,43H2,1-3H3,(H2,58,59,60)/q-1/p-2" FD5 InChIKey InChI 1.03 TXYTWWRFFRJGBC-UHFFFAOYSA-L FD5 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N=C3C(=O)N(OCC[S](O)(O)c4ccc(NNc5c(N)c6c(O)c(NNc7ccc(cc7)[S](C)(O)O)c(cc6cc5[S](O)(O)O)[S](O)(O)O)cc4)C(=O)N=C3N(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C" FD5 SMILES CACTVS 3.385 "Cc1cc2N=C3C(=O)N(OCC[S](O)(O)c4ccc(NNc5c(N)c6c(O)c(NNc7ccc(cc7)[S](C)(O)O)c(cc6cc5[S](O)(O)O)[S](O)(O)O)cc4)C(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C" FD5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3=NC(=O)N(C(=O)C3=N2)OCCS(c4ccc(cc4)NNc5c(cc6cc(c(c(c6c5N)O)NNc7ccc(cc7)S(C)(O)O)S(O)(O)O)S(O)(O)O)(O)O)CC(C(C(COP(=O)(O)O)O)O)O" FD5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)N(C3=NC(=O)N(C(=O)C3=N2)OCCS(c4ccc(cc4)NNc5c(cc6cc(c(c(c6c5N)O)NNc7ccc(cc7)S(C)(O)O)S(O)(O)O)S(O)(O)O)(O)O)CC(C(C(COP(=O)(O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id FD5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "[5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazinyl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen 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 FD5 "Create component" 2013-08-12 EBI FD5 "Initial release" 2013-10-30 RCSB FD5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FD5 _pdbx_chem_comp_synonyms.name "FAD DERIVATIVE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##