data_A02 # _chem_comp.id A02 _chem_comp.name "(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H70 N18 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ARC-1012 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-27 _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 947.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A02 _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 3AG9 _chem_comp.pdbx_subcomponent_list "44A ACA DLY ACA DAR DAR NH2" _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 A02 N1 N1 N 0 1 Y N N 8.133 4.103 17.198 -20.116 -2.086 0.427 N1 44A 1 A02 C2 C2 C 0 1 Y N N 7.326 4.763 16.356 -19.373 -1.752 1.466 C2 44A 2 A02 N3 N3 N 0 1 Y N N 7.733 5.107 15.141 -18.108 -1.408 1.348 N3 44A 3 A02 C4 C4 C 0 1 Y N N 8.969 4.792 14.723 -17.521 -1.384 0.156 C4 44A 4 A02 C5 C5 C 0 1 Y N N 9.831 4.117 15.577 -18.270 -1.731 -0.982 C5 44A 5 A02 C6 C6 C 0 1 Y N N 9.385 3.773 16.842 -19.616 -2.091 -0.804 C6 44A 6 A02 N6 N6 N 0 1 N N N 10.190 3.130 17.681 -20.403 -2.443 -1.887 N6 44A 7 A02 N7 N7 N 0 1 Y N N 10.987 3.930 14.943 -17.445 -1.624 -2.051 N7 44A 8 A02 C8 C8 C 0 1 Y N N 10.847 4.467 13.726 -16.266 -1.243 -1.652 C8 44A 9 A02 N9 N9 N 0 1 Y N N 9.626 5.008 13.588 -16.262 -1.081 -0.299 N9 44A 10 A02 OAL OAL O 0 1 N N N 11.519 4.303 10.537 -11.962 0.457 -1.660 OAL 44A 11 A02 OAN OAN O 0 1 N N N 8.391 7.599 10.228 -12.283 -1.475 2.281 OAN 44A 12 A02 OAO OAO O 0 1 N N N 9.735 8.068 12.479 -14.719 -2.215 2.364 OAO 44A 13 A02 OBV OBV O 0 1 N N N 8.910 4.817 11.234 -14.174 0.079 -0.279 OBV 44A 14 A02 CCC CCC C 0 1 N N N 10.826 4.824 9.651 -11.767 0.282 -0.475 CCC 44A 15 A02 CCK CCK C 0 1 N N S 9.651 6.915 10.373 -12.861 -1.444 0.974 CCK 44A 16 A02 CCL CCL C 0 1 N N R 10.024 6.832 11.842 -14.339 -1.893 1.024 CCL 44A 17 A02 CCM CCM C 0 1 N N S 9.464 5.438 10.026 -12.927 0.006 0.446 CCM 44A 18 A02 CCN CCN C 0 1 N N R 9.081 5.728 12.359 -15.122 -0.661 0.521 CCN 44A 19 A02 CBZ C1 C 0 1 N N N 16.325 1.585 5.822 -3.147 1.181 -0.349 C1 ACA 20 A02 OAI O1 O 0 1 N N N 15.948 1.304 4.678 -3.173 0.980 0.847 O1 ACA 21 A02 CBG C21 C 0 1 N N N 15.784 0.810 7.041 -4.429 1.175 -1.142 C2 ACA 22 A02 CAX C3 C 0 1 N N N 14.284 1.079 7.273 -5.606 0.895 -0.206 C3 ACA 23 A02 CAU C41 C 0 1 N N N 13.976 2.580 7.234 -6.907 0.889 -1.011 C4 ACA 24 A02 CAW C51 C 0 1 N N N 12.593 2.919 7.797 -8.085 0.609 -0.075 C5 ACA 25 A02 CBD C61 C 0 1 N N N 12.469 4.444 7.827 -9.386 0.603 -0.880 C6 ACA 26 A02 NBR N61 N 0 1 N N N 11.175 4.898 8.366 -10.513 0.335 0.016 N6 ACA 27 A02 NBS N N 0 1 N N N 17.172 2.585 6.114 -1.972 1.408 -0.969 N DLY 28 A02 CCI CA C 0 1 N N R 17.788 3.424 5.054 -0.726 1.414 -0.198 CA DLY 29 A02 CCB C C 0 1 N N N 16.723 4.327 4.385 0.428 1.075 -1.106 C DLY 30 A02 OAK O O 0 1 N N N 15.731 4.685 5.008 0.229 0.851 -2.282 O DLY 31 A02 CBJ CB C 0 1 N N N 19.006 4.214 5.584 -0.508 2.801 0.408 CB DLY 32 A02 CAZ CG C 0 1 N N N 18.676 5.354 6.553 -1.614 3.094 1.424 CG DLY 33 A02 CAS CD C 0 1 N N N 19.963 6.110 6.945 -1.395 4.481 2.030 CD DLY 34 A02 CAR CE C 0 1 N N N 19.814 6.785 8.317 -2.501 4.774 3.047 CE DLY 35 A02 NAC NZ N 0 1 N N N 20.210 8.202 8.227 -2.291 6.106 3.629 NZ DLY 36 A02 CCA C11 C 0 1 N N N 16.333 11.155 1.408 9.029 0.020 -0.937 C1 ACA 37 A02 OAJ O11 O 0 1 N N N 17.531 11.424 1.274 9.008 0.274 0.249 O1 ACA 38 A02 CBH C22 C 0 1 N N N 15.639 10.158 0.465 7.748 0.015 -1.729 C2 ACA 39 A02 CAY C31 C 0 1 N N N 16.353 8.796 0.452 6.576 0.359 -0.807 C3 ACA 40 A02 CAT C42 C 0 1 N N N 15.632 7.769 1.331 5.275 0.353 -1.612 C4 ACA 41 A02 CAV C52 C 0 1 N N N 16.619 6.880 2.097 4.103 0.697 -0.690 C5 ACA 42 A02 CBC C62 C 0 1 N N N 16.023 5.486 2.323 2.802 0.691 -1.495 C6 ACA 43 A02 NBQ N62 N 0 1 N N N 16.952 4.645 3.112 1.681 1.021 -0.613 N6 ACA 44 A02 NBT N2 N 0 1 N N N 15.541 11.690 2.345 10.199 -0.257 -1.545 N DAR 45 A02 CCJ CA1 C 0 1 N N R 16.022 12.668 3.352 11.445 -0.252 -0.774 CA DAR 46 A02 CBK CB1 C 0 1 N N N 14.985 12.864 4.490 11.991 1.175 -0.698 CB DAR 47 A02 CBB CG1 C 0 1 N N N 13.528 12.591 4.078 11.020 2.051 0.096 CG DAR 48 A02 CBF CD1 C 0 1 N N N 12.921 13.754 3.277 11.567 3.478 0.172 CD DAR 49 A02 NBP NE N 0 1 N N N 12.756 13.316 1.878 10.637 4.317 0.933 NE DAR 50 A02 CBX CZ C 0 1 N N N 12.438 14.136 0.867 10.919 5.648 1.134 CZ DAR 51 A02 NAB NH1 N 0 1 N N N 12.255 15.444 1.040 10.046 6.435 1.848 NH1 DAR 52 A02 NAE NH2 N 0 1 N N N 12.312 13.620 -0.352 12.013 6.163 0.648 NH2 DAR 53 A02 CCD C7 C 0 1 N N N 16.370 14.016 2.675 12.457 -1.141 -1.449 C DAR 54 A02 OAM O2 O 0 1 N N N 16.280 14.154 1.455 12.166 -1.723 -2.473 O DAR 55 A02 N N4 N 0 1 N N N 16.769 14.985 3.502 13.685 -1.291 -0.915 N DAR 56 A02 CA CA2 C 0 1 N N R 17.148 16.341 3.046 14.669 -2.156 -1.571 CA DAR 57 A02 CB CB2 C 0 1 N N N 17.841 17.095 4.188 15.681 -2.654 -0.536 CB DAR 58 A02 CG CG2 C 0 1 N N N 17.088 16.925 5.509 14.971 -3.548 0.482 CG DAR 59 A02 CD CD2 C 0 1 N N N 18.052 16.745 6.677 15.982 -4.046 1.517 CD DAR 60 A02 NE NE1 N 0 1 N N N 18.343 18.071 7.213 15.302 -4.902 2.492 NE DAR 61 A02 CZ CZ1 C 0 1 N N N 17.812 18.584 8.322 16.014 -5.469 3.523 CZ DAR 62 A02 NH1 NH11 N 0 1 N N N 16.967 17.909 9.101 15.375 -6.272 4.438 NH1 DAR 63 A02 NH2 NH21 N 0 1 N N N 18.178 19.816 8.648 17.293 -5.244 3.633 NH2 DAR 64 A02 C C9 C 0 1 N N N 15.917 17.140 2.560 15.388 -1.377 -2.642 C DAR 65 A02 O O3 O 0 1 N N N 14.818 17.037 3.109 15.106 -0.214 -2.838 O DAR 66 A02 NAF N5 N 0 1 N N N 16.150 17.951 1.530 16.344 -1.973 -3.382 N NH2 67 A02 H2 H2 H 0 1 N N N 6.326 5.020 16.672 -19.819 -1.761 2.449 H2 44A 68 A02 H1N6 HN6 H 0 0 N N N 9.710 2.964 18.543 -21.332 -2.690 -1.752 HN6 44A 69 A02 H2N6 HN6A H 0 0 N N N 10.463 2.257 17.278 -20.027 -2.443 -2.781 HN6A 44A 70 A02 H8 H8 H 0 1 N N N 11.610 4.466 12.961 -15.416 -1.080 -2.298 H8 44A 71 A02 HOAN HOAN H 0 0 N N N 8.161 7.649 9.308 -11.356 -1.203 2.308 HOAN 44A 72 A02 HOAO HOAO H 0 0 N N N 9.969 8.014 13.398 -14.215 -2.944 2.751 HOAO 44A 73 A02 HCK HCK H 0 1 N N N 10.383 7.448 9.749 -12.293 -2.076 0.292 HCK 44A 74 A02 HCL HCL H 0 1 N N N 11.088 6.623 12.026 -14.501 -2.747 0.366 HCL 44A 75 A02 HCM HCM H 0 1 N N N 8.794 5.284 9.167 -12.929 0.714 1.275 HCM 44A 76 A02 HCN HCN H 0 1 N N N 8.125 6.155 12.697 -15.463 -0.056 1.361 HCN 44A 77 A02 H1BG H21 H 0 0 N N N 15.926 -0.267 6.865 -4.566 2.146 -1.618 H21 ACA 78 A02 H2BG H22 H 0 0 N N N 16.341 1.126 7.935 -4.380 0.400 -1.906 H22 ACA 79 A02 H1AX H31 H 0 0 N N N 13.706 0.576 6.484 -5.469 -0.076 0.270 H31 ACA 80 A02 H2AX H32 H 0 0 N N N 14.000 0.683 8.259 -5.655 1.670 0.558 H32 ACA 81 A02 H1AU H41 H 0 0 N N N 14.733 3.105 7.836 -7.044 1.860 -1.487 H41 ACA 82 A02 H2AU H42 H 0 0 N N N 14.015 2.914 6.187 -6.858 0.114 -1.776 H42 ACA 83 A02 H1AW H51 H 0 0 N N N 11.808 2.488 7.158 -7.948 -0.362 0.401 H51 ACA 84 A02 H2AW H52 H 0 0 N N N 12.487 2.511 8.813 -8.134 1.384 0.689 H52 ACA 85 A02 H1BD H61 H 0 0 N N N 13.271 4.845 8.464 -9.523 1.574 -1.356 H61 ACA 86 A02 H2BD H62 H 0 0 N N N 12.569 4.821 6.798 -9.337 -0.172 -1.645 H62 ACA 87 A02 HNBR HN61 H 0 0 N N N 10.514 5.288 7.725 -10.357 0.195 0.963 HN61 ACA 88 A02 HNBS H H 0 0 N N N 17.394 2.770 7.071 -1.952 1.569 -1.926 H DLY 89 A02 HCI HA H 0 1 N N N 18.182 2.760 4.271 -0.790 0.674 0.600 HA DLY 90 A02 H1BJ HB2 H 0 0 N N N 19.656 3.504 6.116 0.461 2.831 0.907 HB2 DLY 91 A02 H2BJ HB3 H 0 0 N N N 19.520 4.654 4.716 -0.533 3.551 -0.382 HB3 DLY 92 A02 H1AZ HG2 H 0 0 N N N 17.979 6.053 6.067 -2.582 3.064 0.925 HG2 DLY 93 A02 H2AZ HG3 H 0 0 N N N 18.211 4.937 7.458 -1.588 2.344 2.215 HG3 DLY 94 A02 H1AS HD2 H 0 0 N N N 20.797 5.395 6.988 -0.426 4.511 2.529 HD2 DLY 95 A02 H2AS HD3 H 0 0 N N N 20.168 6.882 6.188 -1.420 5.231 1.240 HD3 DLY 96 A02 H1AR HE2 H 0 0 N N N 18.765 6.721 8.642 -3.470 4.744 2.548 HE2 DLY 97 A02 H2AR HE3 H 0 0 N N N 20.459 6.273 9.046 -2.476 4.024 3.837 HE3 DLY 98 A02 H1AC HZ1 H 0 0 N N N 20.110 8.634 9.123 -3.009 6.323 4.304 HZ1 DLY 99 A02 H2AC HZ2 H 0 0 N N N 21.163 8.263 7.932 -1.373 6.180 4.041 HZ2 DLY 100 A02 H1BH H211 H 0 0 N N N 14.604 10.011 0.806 7.811 0.754 -2.528 H21 ACA 101 A02 H2BH H221 H 0 0 N N N 15.648 10.571 -0.554 7.592 -0.974 -2.161 H22 ACA 102 A02 H1AY H311 H 0 0 N N N 16.378 8.420 -0.582 6.513 -0.381 -0.009 H31 ACA 103 A02 H2AY H321 H 0 0 N N N 17.376 8.930 0.833 6.732 1.347 -0.375 H32 ACA 104 A02 H1AT H411 H 0 0 N N N 15.004 8.306 2.057 5.338 1.092 -2.411 H41 ACA 105 A02 H2AT H421 H 0 0 N N N 15.009 7.130 0.688 5.119 -0.636 -2.044 H42 ACA 106 A02 H1AV H511 H 0 0 N N N 17.546 6.785 1.513 4.040 -0.043 0.108 H51 ACA 107 A02 H2AV H521 H 0 0 N N N 16.837 7.341 3.072 4.259 1.686 -0.258 H52 ACA 108 A02 H1BC H611 H 0 0 N N N 15.074 5.585 2.870 2.866 1.431 -2.294 H61 ACA 109 A02 H2BC H621 H 0 0 N N N 15.844 5.008 1.348 2.647 -0.297 -1.927 H62 ACA 110 A02 HNBQ HN62 H 0 0 N N N 17.783 4.303 2.673 1.839 1.200 0.327 HN61 ACA 111 A02 HNBT H1 H 0 0 N N N 14.579 11.418 2.368 10.217 -0.460 -2.493 H DAR 112 A02 HCJ HA1 H 0 1 N N N 16.938 12.265 3.809 11.251 -0.621 0.233 HA DAR 113 A02 H1BK HB21 H 0 0 N N N 15.241 12.169 5.303 12.962 1.167 -0.202 HB2 DAR 114 A02 H2BK HB31 H 0 0 N N N 15.049 13.909 4.828 12.102 1.577 -1.706 HB3 DAR 115 A02 H1BB HG21 H 0 0 N N N 13.505 11.686 3.453 10.050 2.060 -0.400 HG2 DAR 116 A02 H2BB HG31 H 0 0 N N N 12.929 12.443 4.989 10.910 1.650 1.104 HG3 DAR 117 A02 H1BF HD21 H 0 0 N N N 11.944 14.030 3.700 12.537 3.470 0.668 HD2 DAR 118 A02 H2BF HD31 H 0 0 N N N 13.590 14.626 3.319 11.677 3.880 -0.835 HD3 DAR 119 A02 HNBP HE H 0 0 N N N 12.890 12.347 1.671 9.823 3.934 1.294 HE DAR 120 A02 H1AB HH11 H 0 0 N N N 12.026 16.024 0.259 9.232 6.052 2.209 HH11 DAR 121 A02 H2AB HH12 H 0 0 N N N 12.347 15.845 1.951 10.245 7.374 1.990 HH12 DAR 122 A02 H1AE HH21 H 0 0 N N N 12.082 14.316 -1.032 12.212 7.102 0.790 HH21 DAR 123 A02 HN H3 H 0 1 N N N 16.814 14.784 4.481 13.918 -0.826 -0.096 H DAR 124 A02 HA HA2 H 0 1 N N N 17.839 16.235 2.197 14.160 -3.009 -2.021 HA DAR 125 A02 H1B HB22 H 0 1 N N N 18.860 16.699 4.307 16.462 -3.224 -1.038 HB2 DAR 126 A02 H2B HB32 H 0 1 N N N 17.878 18.165 3.936 16.125 -1.801 -0.023 HB3 DAR 127 A02 H1G HG22 H 0 1 N N N 16.476 17.822 5.688 14.189 -2.978 0.984 HG2 DAR 128 A02 H2G HG32 H 0 1 N N N 16.444 16.036 5.439 14.526 -4.401 -0.031 HG3 DAR 129 A02 H1D HD22 H 0 1 N N N 17.593 16.115 7.453 16.764 -4.616 1.015 HD2 DAR 130 A02 H2D HD32 H 0 1 N N N 18.979 16.264 6.332 16.427 -3.193 2.030 HD3 DAR 131 A02 HNE HE1 H 0 1 N N N 18.992 18.639 6.708 14.350 -5.069 2.410 HE DAR 132 A02 H1H1 HH13 H 0 0 N N N 16.608 18.332 9.933 14.424 -6.439 4.356 HH11 DAR 133 A02 H2H1 HH14 H 0 0 N N N 16.692 16.980 8.853 15.877 -6.672 5.166 HH12 DAR 134 A02 H1H2 HH23 H 0 0 N N N 17.750 20.121 9.499 17.795 -5.644 4.360 HH21 DAR 135 A02 H1AF HN1 H 0 0 N N N 15.412 18.517 1.163 16.569 -2.904 -3.225 HN1 NH2 136 A02 H2AF HN2 H 0 0 N N N 17.063 17.994 1.124 16.807 -1.472 -4.071 HN2 NH2 137 # # 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 A02 N1 C2 DOUB Y N 1 A02 N1 C6 SING Y N 2 A02 C2 N3 SING Y N 3 A02 C2 H2 SING N N 4 A02 N3 C4 DOUB Y N 5 A02 C4 C5 SING Y N 6 A02 C4 N9 SING Y N 7 A02 C5 C6 DOUB Y N 8 A02 C5 N7 SING Y N 9 A02 C6 N6 SING N N 10 A02 N6 H1N6 SING N N 11 A02 N6 H2N6 SING N N 12 A02 N7 C8 DOUB Y N 13 A02 C8 N9 SING Y N 14 A02 C8 H8 SING N N 15 A02 N9 CCN SING N N 16 A02 OAL CCC DOUB N N 17 A02 OAN CCK SING N N 18 A02 OAN HOAN SING N N 19 A02 OAO CCL SING N N 20 A02 OAO HOAO SING N N 21 A02 OBV CCM SING N N 22 A02 OBV CCN SING N N 23 A02 CCC CCM SING N N 24 A02 CCK CCL SING N N 25 A02 CCK CCM SING N N 26 A02 CCK HCK SING N N 27 A02 CCL CCN SING N N 28 A02 CCL HCL SING N N 29 A02 CCM HCM SING N N 30 A02 CCN HCN SING N N 31 A02 CBZ OAI DOUB N N 32 A02 CBZ CBG SING N N 33 A02 CBG CAX SING N N 34 A02 CBG H1BG SING N N 35 A02 CBG H2BG SING N N 36 A02 CAX CAU SING N N 37 A02 CAX H1AX SING N N 38 A02 CAX H2AX SING N N 39 A02 CAU CAW SING N N 40 A02 CAU H1AU SING N N 41 A02 CAU H2AU SING N N 42 A02 CAW CBD SING N N 43 A02 CAW H1AW SING N N 44 A02 CAW H2AW SING N N 45 A02 CBD NBR SING N N 46 A02 CBD H1BD SING N N 47 A02 CBD H2BD SING N N 48 A02 NBR HNBR SING N N 49 A02 NBS CCI SING N N 50 A02 NBS HNBS SING N N 51 A02 CCI CCB SING N N 52 A02 CCI CBJ SING N N 53 A02 CCI HCI SING N N 54 A02 CCB OAK DOUB N N 55 A02 CBJ CAZ SING N N 56 A02 CBJ H1BJ SING N N 57 A02 CBJ H2BJ SING N N 58 A02 CAZ CAS SING N N 59 A02 CAZ H1AZ SING N N 60 A02 CAZ H2AZ SING N N 61 A02 CAS CAR SING N N 62 A02 CAS H1AS SING N N 63 A02 CAS H2AS SING N N 64 A02 CAR NAC SING N N 65 A02 CAR H1AR SING N N 66 A02 CAR H2AR SING N N 67 A02 NAC H1AC SING N N 68 A02 NAC H2AC SING N N 69 A02 CCA OAJ DOUB N N 70 A02 CCA CBH SING N N 71 A02 CBH CAY SING N N 72 A02 CBH H1BH SING N N 73 A02 CBH H2BH SING N N 74 A02 CAY CAT SING N N 75 A02 CAY H1AY SING N N 76 A02 CAY H2AY SING N N 77 A02 CAT CAV SING N N 78 A02 CAT H1AT SING N N 79 A02 CAT H2AT SING N N 80 A02 CAV CBC SING N N 81 A02 CAV H1AV SING N N 82 A02 CAV H2AV SING N N 83 A02 CBC NBQ SING N N 84 A02 CBC H1BC SING N N 85 A02 CBC H2BC SING N N 86 A02 NBQ HNBQ SING N N 87 A02 NBT CCJ SING N N 88 A02 NBT HNBT SING N N 89 A02 CCJ CBK SING N N 90 A02 CCJ CCD SING N N 91 A02 CCJ HCJ SING N N 92 A02 CBK CBB SING N N 93 A02 CBK H1BK SING N N 94 A02 CBK H2BK SING N N 95 A02 CBB CBF SING N N 96 A02 CBB H1BB SING N N 97 A02 CBB H2BB SING N N 98 A02 CBF NBP SING N N 99 A02 CBF H1BF SING N N 100 A02 CBF H2BF SING N N 101 A02 NBP CBX SING N N 102 A02 NBP HNBP SING N N 103 A02 CBX NAB SING N N 104 A02 CBX NAE DOUB N N 105 A02 NAB H1AB SING N N 106 A02 NAB H2AB SING N N 107 A02 NAE H1AE SING N N 108 A02 CCD OAM DOUB N N 109 A02 N CA SING N N 110 A02 N HN SING N N 111 A02 CA CB SING N N 112 A02 CA C SING N N 113 A02 CA HA SING N N 114 A02 CB CG SING N N 115 A02 CB H1B SING N N 116 A02 CB H2B SING N N 117 A02 CG CD SING N N 118 A02 CG H1G SING N N 119 A02 CG H2G SING N N 120 A02 CD NE SING N N 121 A02 CD H1D SING N N 122 A02 CD H2D SING N N 123 A02 NE CZ SING N N 124 A02 NE HNE SING N N 125 A02 CZ NH1 SING N N 126 A02 CZ NH2 DOUB N N 127 A02 NH1 H1H1 SING N N 128 A02 NH1 H2H1 SING N N 129 A02 NH2 H1H2 SING N N 130 A02 C O DOUB N N 131 A02 NAF H1AF SING N N 132 A02 NAF H2AF SING N N 133 A02 CCC NBR SING N N 134 A02 CBZ NBS SING N N 135 A02 CCB NBQ SING N N 136 A02 CCA NBT SING N N 137 A02 CCD N SING N N 138 A02 C NAF SING N N 139 # # 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 A02 SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCCN)CCCNC(=[N@H])N)CCCNC(=[N@H])N" A02 SMILES_CANONICAL CACTVS 3.370 "NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O" A02 SMILES CACTVS 3.370 "NCCCC[CH](NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCCNC(N)=N)C(N)=O" A02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" A02 SMILES "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N" A02 InChI InChI 1.03 "InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/m1/s1" A02 InChIKey InChI 1.03 LIYNJKNSBUCWCZ-SAPGASOESA-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 A02 "SYSTEMATIC NAME" ACDLabs 12.01 "(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)" A02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2R)-6-azanyl-1-[[6-[[(2R)-1-[[(2R)-1-azanyl-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]amino]-6-oxo-hexyl]amino]-1-oxo-hexan-2-yl]amino]-6-oxo-hexyl]-3,4-dihydroxy-oxolane-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A02 "Create component" 2010-05-27 ? A02 "Other modification" 2010-11-16 RCSB A02 "Modify descriptor" 2011-06-04 RCSB A02 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A02 _pdbx_chem_comp_synonyms.name ARC-1012 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##