data_A03 # _chem_comp.id A03 _chem_comp.name ;(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-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 "C37 H63 N17 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ARC-1039 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 890.005 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A03 _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 3AGL _chem_comp.pdbx_subcomponent_list "44A ACA DAL 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 A03 N1 N1 N 0 1 Y N N -18.422 5.221 -0.190 -20.256 -1.800 0.247 N1 44A 1 A03 C2 C2 C 0 1 Y N N -19.591 5.226 0.445 -19.508 -1.710 1.332 C2 44A 2 A03 N3 N3 N 0 1 Y N N -19.694 5.528 1.734 -18.242 -1.353 1.290 N3 44A 3 A03 C4 C4 C 0 1 Y N N -18.589 5.853 2.436 -17.657 -1.065 0.132 C4 44A 4 A03 C5 C5 C 0 1 Y N N -17.351 5.849 1.804 -18.411 -1.146 -1.052 C5 44A 5 A03 C6 C6 C 0 1 Y N N -17.279 5.512 0.451 -19.758 -1.531 -0.956 C6 44A 6 A03 N6 N6 N 0 1 N N N -16.102 5.498 -0.193 -20.549 -1.629 -2.087 N6 44A 7 A03 N7 N7 N 0 1 Y N N -16.440 6.177 2.713 -17.588 -0.806 -2.073 N7 44A 8 A03 C8 C8 C 0 1 Y N N -17.065 6.389 3.866 -16.406 -0.528 -1.603 C8 44A 9 A03 N9 N9 N 0 1 Y N N -18.375 6.194 3.704 -16.398 -0.673 -0.248 N9 44A 10 A03 OAL OAL O 0 1 N N N -16.582 7.541 6.964 -12.095 1.115 -1.244 OAL 44A 11 A03 OAN OAN O 0 1 N N N -19.049 4.660 7.931 -12.416 -1.650 2.166 OAN 44A 12 A03 OAO OAO O 0 1 N N N -20.976 5.068 5.980 -14.854 -2.380 2.089 OAO 44A 13 A03 OBR OBV O 0 1 N N N -19.102 7.415 5.686 -14.305 0.445 0.025 OBV 44A 14 A03 CBY CCC C 0 1 N N N -17.633 7.501 7.613 -11.898 0.678 -0.129 CCC 44A 15 A03 CCG CCK C 0 1 N N S -18.652 5.360 6.777 -12.996 -1.324 0.901 CCK 44A 16 A03 CCH CCL C 0 1 N N R -19.605 5.090 5.595 -14.476 -1.768 0.854 CCL 44A 17 A03 CCI CCM C 0 1 N N S -18.872 6.842 7.006 -13.057 0.207 0.711 CCM 44A 18 A03 CCJ CCN C 0 1 N N R -19.426 6.339 4.753 -15.255 -0.451 0.641 CCN 44A 19 A03 CBV C1 C 0 1 N N N -14.052 12.715 11.564 -3.274 1.493 0.167 C1 ACA 20 A03 OAI O1 O 0 1 N N N -14.738 13.531 12.173 -3.298 1.030 1.288 O1 ACA 21 A03 CBD C21 C 0 1 N N N -13.936 12.793 10.038 -4.557 1.670 -0.603 C2 ACA 22 A03 CAV C3 C 0 1 N N N -15.195 12.273 9.336 -5.734 1.192 0.250 C3 ACA 23 A03 CAR C41 C 0 1 N N N -15.367 10.783 9.638 -7.037 1.371 -0.531 C4 ACA 24 A03 CAU C51 C 0 1 N N N -16.702 10.208 9.174 -8.214 0.893 0.322 C5 ACA 25 A03 CBA C61 C 0 1 N N N -16.692 8.718 9.538 -9.517 1.073 -0.460 C6 ACA 26 A03 NBN N61 N 0 1 N N N -17.779 8.017 8.836 -10.643 0.615 0.357 N6 ACA 27 A03 N N N 0 1 N N N -13.368 11.716 12.143 -2.099 1.849 -0.390 N DAL 28 A03 CA CA C 0 1 N N R -13.363 11.525 13.587 -0.852 1.677 0.358 CA DAL 29 A03 CB CB C 0 1 N N N -12.262 10.530 14.017 -0.626 2.893 1.259 CB DAL 30 A03 C C C 0 1 N N N -14.743 11.053 14.080 0.299 1.546 -0.606 C DAL 31 A03 O O O 0 1 N N N -15.305 11.635 15.007 0.096 1.592 -1.801 O DAL 32 A03 CBW C11 C 0 1 N N N -19.776 6.465 17.360 8.896 0.448 -0.704 C1 ACA 33 A03 OAJ O11 O 0 1 N N N -19.462 5.298 17.722 8.878 0.430 0.508 O1 ACA 34 A03 CBE C22 C 0 1 N N N -18.813 7.642 17.599 7.612 0.625 -1.474 C2 ACA 35 A03 CAW C31 C 0 1 N N N -18.351 8.212 16.272 6.444 0.758 -0.495 C3 ACA 36 A03 CAS C42 C 0 1 N N N -16.865 8.573 16.265 5.141 0.938 -1.276 C4 ACA 37 A03 CAT C52 C 0 1 N N N -16.255 8.279 14.891 3.974 1.071 -0.297 C5 ACA 38 A03 CAZ C62 C 0 1 N N N -16.518 9.381 13.875 2.671 1.250 -1.079 C6 ACA 39 A03 NBM N62 N 0 1 N N N -15.231 9.970 13.482 1.552 1.378 -0.141 N6 ACA 40 A03 NBP N2 N 0 1 N N N -20.928 6.809 16.738 10.063 0.309 -1.363 N DAR 41 A03 CCF CA1 C 0 1 N N R -22.007 5.837 16.413 11.311 0.137 -0.615 CA DAR 42 A03 CBG CB1 C 0 1 N N N -23.258 6.622 16.006 11.864 1.509 -0.223 CB DAR 43 A03 CAY CG C 0 1 N N N -23.128 7.146 14.572 10.898 2.189 0.750 CG DAR 44 A03 CBC CD C 0 1 N N N -23.469 6.014 13.595 11.451 3.561 1.142 CD DAR 45 A03 NBL NE N 0 1 N N N -22.502 6.012 12.497 10.527 4.212 2.074 NE DAR 46 A03 CBT CZ C 0 1 N N N -22.388 5.003 11.628 10.815 5.462 2.567 CZ DAR 47 A03 NAC NH1 N 0 1 N N N -21.491 5.131 10.638 9.947 6.073 3.441 NH1 DAR 48 A03 NAE NH2 N 0 1 N N N -23.165 3.926 11.729 11.910 6.069 2.205 NH2 DAR 49 A03 CBZ C7 C 0 1 N N N -22.341 4.930 17.600 12.317 -0.583 -1.475 C DAR 50 A03 OAM O2 O 0 1 N N N -22.332 5.390 18.735 12.022 -0.919 -2.602 O DAR 51 A03 NBQ N4 N 0 1 N N N -22.623 3.653 17.307 13.546 -0.853 -0.992 N DAR 52 A03 CCE CA2 C 0 1 N N R -22.933 2.637 18.328 14.524 -1.553 -1.827 CA DAR 53 A03 CBF CB2 C 0 1 N N N -22.017 1.418 18.168 15.536 -2.273 -0.934 CB DAR 54 A03 CAX CG1 C 0 1 N N N -20.522 1.767 18.062 14.825 -3.370 -0.139 CG DAR 55 A03 CBB CD1 C 0 1 N N N -19.728 0.467 18.310 15.836 -4.090 0.754 CD DAR 56 A03 NBK NE1 N 0 1 N N N -19.607 -0.272 17.028 15.155 -5.140 1.515 NE DAR 57 A03 CBS CZ1 C 0 1 N N N -19.875 -1.579 16.975 15.866 -5.926 2.391 CZ DAR 58 A03 NAB NH11 N 0 1 N N N -20.281 -2.242 18.056 17.217 -5.726 2.553 NH1 DAR 59 A03 NAD NH21 N 0 1 N N N -19.732 -2.232 15.829 15.260 -6.860 3.069 NH2 DAR 60 A03 CBU C9 C 0 1 N N N -24.387 2.140 18.223 15.244 -0.557 -2.700 C DAR 61 A03 OAH O3 O 0 1 N N N -25.069 2.352 17.222 14.967 0.622 -2.630 O DAR 62 A03 NAF N5 N 0 1 N N N -24.818 1.457 19.266 16.196 -0.975 -3.557 N NH2 63 A03 H2 H2 H 0 1 N N N -20.486 4.976 -0.106 -19.952 -1.937 2.290 H2 44A 64 A03 H1N6 HN6 H 0 0 N N N -16.248 5.250 -1.151 -21.479 -1.897 -2.007 HN6 44A 65 A03 H2N6 HN6A H 0 0 N N N -15.684 6.405 -0.144 -20.175 -1.431 -2.959 HN6A 44A 66 A03 H8 H8 H 0 1 N N N -16.587 6.675 4.791 -15.557 -0.228 -2.199 H8 44A 67 A03 HOAN HOAN H 0 0 N N N -18.444 4.847 8.639 -11.487 -1.393 2.250 HOAN 44A 68 A03 HOAO HOAO H 0 0 N N N -21.517 4.899 5.218 -14.353 -3.179 2.301 HOAO 44A 69 A03 HCG HCK H 0 1 N N N -17.614 5.057 6.574 -12.432 -1.789 0.092 HCK 44A 70 A03 HCH HCL H 0 1 N N N -19.382 4.123 5.121 -14.643 -2.452 0.022 HCL 44A 71 A03 HCI HCM H 0 1 N N N -19.710 7.003 7.700 -13.054 0.712 1.678 HCM 44A 72 A03 HCJ HCN H 0 1 N N N -20.349 6.549 4.193 -15.591 -0.049 1.597 HCN 44A 73 A03 H1BD H21 H 0 0 N N N -13.783 13.844 9.751 -4.691 2.723 -0.849 H21 ACA 74 A03 H2BD H22 H 0 0 N N N -13.079 12.181 9.720 -4.514 1.085 -1.522 H22 ACA 75 A03 H1AV H31 H 0 0 N N N -16.073 12.825 9.701 -5.600 0.138 0.496 H31 ACA 76 A03 H2AV H32 H 0 0 N N N -15.096 12.418 8.250 -5.778 1.777 1.169 H32 ACA 77 A03 H1AR H41 H 0 0 N N N -14.564 10.236 9.123 -7.171 2.425 -0.777 H41 ACA 78 A03 H2AR H42 H 0 0 N N N -15.298 10.646 10.727 -6.993 0.786 -1.450 H42 ACA 79 A03 H1AU H51 H 0 0 N N N -17.535 10.720 9.677 -8.080 -0.160 0.568 H51 ACA 80 A03 H2AU H52 H 0 0 N N N -16.818 10.336 8.088 -8.257 1.478 1.241 H52 ACA 81 A03 H1BA H61 H 0 0 N N N -15.728 8.279 9.243 -9.650 2.126 -0.706 H61 ACA 82 A03 H2BA H62 H 0 0 N N N -16.832 8.609 10.624 -9.473 0.488 -1.378 H62 ACA 83 A03 HNBN HN61 H 0 0 N N N -18.663 7.923 9.294 -10.486 0.266 1.249 HN61 ACA 84 A03 HN H H 0 1 N N N -12.847 11.085 11.567 -2.080 2.220 -1.286 H DAL 85 A03 HA HA H 0 1 N N N -13.141 12.497 14.053 -0.917 0.778 0.971 HA DAL 86 A03 H1B HB1 H 0 1 N N N -12.284 10.408 15.110 -1.458 2.988 1.957 HB1 DAL 87 A03 H2B HB2 H 0 1 N N N -12.439 9.557 13.536 0.302 2.766 1.816 HB2 DAL 88 A03 H3B HB3 H 0 1 N N N -11.279 10.917 13.711 -0.561 3.792 0.646 HB3 DAL 89 A03 H1BE H211 H 0 0 N N N -19.332 8.426 18.170 7.677 1.524 -2.087 H21 ACA 90 A03 H2BE H221 H 0 0 N N N -17.940 7.288 18.166 7.451 -0.242 -2.116 H22 ACA 91 A03 H1AW H311 H 0 0 N N N -18.528 7.458 15.491 6.380 -0.141 0.118 H31 ACA 92 A03 H2AW H321 H 0 0 N N N -18.930 9.124 16.067 6.605 1.624 0.147 H32 ACA 93 A03 H1AS H411 H 0 0 N N N -16.751 9.644 16.490 5.206 1.837 -1.889 H41 ACA 94 A03 H2AS H421 H 0 0 N N N -16.344 7.976 17.028 4.980 0.071 -1.918 H42 ACA 95 A03 H1AT H511 H 0 0 N N N -15.167 8.173 15.012 3.909 0.172 0.316 H51 ACA 96 A03 H2AT H521 H 0 0 N N N -16.695 7.346 14.510 4.135 1.937 0.345 H52 ACA 97 A03 H1AZ H611 H 0 0 N N N -17.021 8.961 12.991 2.735 2.149 -1.691 H61 ACA 98 A03 H2AZ H621 H 0 0 N N N -17.160 10.154 14.322 2.509 0.384 -1.720 H62 ACA 99 A03 HNBM HN62 H 0 0 N N N -14.707 9.545 12.744 1.714 1.342 0.815 HN61 ACA 100 A03 HNBP H1 H 0 0 N N N -21.061 7.767 16.483 10.077 0.323 -2.333 H DAR 101 A03 HCF HA1 H 0 1 N N N -21.658 5.192 15.593 11.117 -0.447 0.285 HA DAR 102 A03 H1BG HB21 H 0 0 N N N -24.134 5.959 16.068 12.835 1.386 0.255 HB2 DAR 103 A03 H2BG HB31 H 0 0 N N N -23.385 7.475 16.689 11.973 2.125 -1.116 HB3 DAR 104 A03 H1AY HG2 H 0 0 N N N -23.822 7.986 14.421 9.927 2.312 0.272 HG2 DAR 105 A03 H2AY HG3 H 0 0 N N N -22.098 7.489 14.396 10.788 1.573 1.643 HG3 DAR 106 A03 H1BC HD2 H 0 0 N N N -23.428 5.049 14.122 12.422 3.438 1.620 HD2 DAR 107 A03 H2BC HD3 H 0 0 N N N -24.481 6.169 13.193 11.561 4.177 0.250 HD3 DAR 108 A03 HNBL HE H 0 0 N N N -21.898 6.802 12.392 9.711 3.760 2.343 HE DAR 109 A03 H1AC HH11 H 0 0 N N N -21.394 4.408 9.954 9.132 5.622 3.710 HH11 DAR 110 A03 H2AC HH12 H 0 0 N N N -20.919 5.950 10.584 10.151 6.955 3.789 HH12 DAR 111 A03 H1AE HH21 H 0 0 N N N -22.988 3.267 10.998 12.113 6.951 2.553 HH21 DAR 112 A03 HNBQ H3 H 0 0 N N N -22.623 3.376 16.346 13.783 -0.584 -0.090 H DAR 113 A03 HCE HA2 H 0 1 N N N -22.779 3.120 19.304 14.011 -2.281 -2.455 HA DAR 114 A03 H1BF HB22 H 0 0 N N N -22.153 0.773 19.048 16.314 -2.720 -1.553 HB2 DAR 115 A03 H2BF HB32 H 0 0 N N N -22.309 0.892 17.247 15.986 -1.559 -0.245 HB3 DAR 116 A03 H1AX HG21 H 0 0 N N N -20.295 2.166 17.062 14.046 -2.923 0.480 HG2 DAR 117 A03 H2AX HG31 H 0 0 N N N -20.255 2.524 18.814 14.375 -4.085 -0.828 HG3 DAR 118 A03 H1BB HD21 H 0 0 N N N -18.726 0.712 18.693 16.615 -4.537 0.135 HD2 DAR 119 A03 H2BB HD31 H 0 0 N N N -20.256 -0.155 19.048 16.286 -3.375 1.444 HD3 DAR 120 A03 HNBK HE1 H 0 0 N N N -19.323 0.212 16.200 14.202 -5.281 1.401 HE DAR 121 A03 H1AB HH13 H 0 0 N N N -20.474 -3.221 17.999 17.668 -5.031 2.049 HH11 DAR 122 A03 H2AB HH14 H 0 0 N N N -20.392 -1.761 18.925 17.718 -6.280 3.171 HH12 DAR 123 A03 H1AD HH23 H 0 0 N N N -19.960 -3.202 15.919 15.762 -7.415 3.687 HH21 DAR 124 A03 H1AF HN1 H 0 0 N N N -25.744 1.081 19.269 16.417 -1.918 -3.613 HN1 NH2 125 A03 H2AF HN2 H 0 0 N N N -24.218 1.316 20.054 16.659 -0.334 -4.118 HN2 NH2 126 # # 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 A03 N1 C2 DOUB Y N 1 A03 N1 C6 SING Y N 2 A03 C2 N3 SING Y N 3 A03 C2 H2 SING N N 4 A03 N3 C4 DOUB Y N 5 A03 C4 C5 SING Y N 6 A03 C4 N9 SING Y N 7 A03 C5 C6 DOUB Y N 8 A03 C5 N7 SING Y N 9 A03 C6 N6 SING N N 10 A03 N6 H1N6 SING N N 11 A03 N6 H2N6 SING N N 12 A03 N7 C8 DOUB Y N 13 A03 C8 N9 SING Y N 14 A03 C8 H8 SING N N 15 A03 N9 CCJ SING N N 16 A03 OAL CBY DOUB N N 17 A03 OAN CCG SING N N 18 A03 OAN HOAN SING N N 19 A03 OAO CCH SING N N 20 A03 OAO HOAO SING N N 21 A03 OBR CCI SING N N 22 A03 OBR CCJ SING N N 23 A03 CBY CCI SING N N 24 A03 CCG CCH SING N N 25 A03 CCG CCI SING N N 26 A03 CCG HCG SING N N 27 A03 CCH CCJ SING N N 28 A03 CCH HCH SING N N 29 A03 CCI HCI SING N N 30 A03 CCJ HCJ SING N N 31 A03 CBV OAI DOUB N N 32 A03 CBV CBD SING N N 33 A03 CBD CAV SING N N 34 A03 CBD H1BD SING N N 35 A03 CBD H2BD SING N N 36 A03 CAV CAR SING N N 37 A03 CAV H1AV SING N N 38 A03 CAV H2AV SING N N 39 A03 CAR CAU SING N N 40 A03 CAR H1AR SING N N 41 A03 CAR H2AR SING N N 42 A03 CAU CBA SING N N 43 A03 CAU H1AU SING N N 44 A03 CAU H2AU SING N N 45 A03 CBA NBN SING N N 46 A03 CBA H1BA SING N N 47 A03 CBA H2BA SING N N 48 A03 NBN HNBN SING N N 49 A03 N CA SING N N 50 A03 N HN SING N N 51 A03 CA CB SING N N 52 A03 CA C SING N N 53 A03 CA HA SING N N 54 A03 CB H1B SING N N 55 A03 CB H2B SING N N 56 A03 CB H3B SING N N 57 A03 C O DOUB N N 58 A03 CBW OAJ DOUB N N 59 A03 CBW CBE SING N N 60 A03 CBE CAW SING N N 61 A03 CBE H1BE SING N N 62 A03 CBE H2BE SING N N 63 A03 CAW CAS SING N N 64 A03 CAW H1AW SING N N 65 A03 CAW H2AW SING N N 66 A03 CAS CAT SING N N 67 A03 CAS H1AS SING N N 68 A03 CAS H2AS SING N N 69 A03 CAT CAZ SING N N 70 A03 CAT H1AT SING N N 71 A03 CAT H2AT SING N N 72 A03 CAZ NBM SING N N 73 A03 CAZ H1AZ SING N N 74 A03 CAZ H2AZ SING N N 75 A03 NBM HNBM SING N N 76 A03 NBP CCF SING N N 77 A03 NBP HNBP SING N N 78 A03 CCF CBG SING N N 79 A03 CCF CBZ SING N N 80 A03 CCF HCF SING N N 81 A03 CBG CAY SING N N 82 A03 CBG H1BG SING N N 83 A03 CBG H2BG SING N N 84 A03 CAY CBC SING N N 85 A03 CAY H1AY SING N N 86 A03 CAY H2AY SING N N 87 A03 CBC NBL SING N N 88 A03 CBC H1BC SING N N 89 A03 CBC H2BC SING N N 90 A03 NBL CBT SING N N 91 A03 NBL HNBL SING N N 92 A03 CBT NAC SING N N 93 A03 CBT NAE DOUB N N 94 A03 NAC H1AC SING N N 95 A03 NAC H2AC SING N N 96 A03 NAE H1AE SING N N 97 A03 CBZ OAM DOUB N N 98 A03 NBQ CCE SING N N 99 A03 NBQ HNBQ SING N N 100 A03 CCE CBF SING N N 101 A03 CCE CBU SING N N 102 A03 CCE HCE SING N N 103 A03 CBF CAX SING N N 104 A03 CBF H1BF SING N N 105 A03 CBF H2BF SING N N 106 A03 CAX CBB SING N N 107 A03 CAX H1AX SING N N 108 A03 CAX H2AX SING N N 109 A03 CBB NBK SING N N 110 A03 CBB H1BB SING N N 111 A03 CBB H2BB SING N N 112 A03 NBK CBS SING N N 113 A03 NBK HNBK SING N N 114 A03 CBS NAB SING N N 115 A03 CBS NAD DOUB N N 116 A03 NAB H1AB SING N N 117 A03 NAB H2AB SING N N 118 A03 NAD H1AD SING N N 119 A03 CBU OAH DOUB N N 120 A03 NAF H1AF SING N N 121 A03 NAF H2AF SING N N 122 A03 CBY NBN SING N N 123 A03 CBV N SING N N 124 A03 C NBM SING N N 125 A03 CBW NBP SING N N 126 A03 CBZ NBQ SING N N 127 A03 CBU NAF SING N N 128 # # 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 A03 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)C)CCCNC(=[N@H])N)CCCNC(=[N@H])N" A03 SMILES_CANONICAL CACTVS 3.370 "C[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" A03 SMILES CACTVS 3.370 "C[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" A03 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](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" A03 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(=O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)CCCCCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O" A03 InChI InChI 1.03 "InChI=1S/C37H63N17O9/c1-20(51-23(55)12-4-2-7-15-45-34(62)28-26(57)27(58)35(63-28)54-19-50-25-29(38)48-18-49-31(25)54)32(60)44-14-6-3-5-13-24(56)52-22(11-9-17-47-37(42)43)33(61)53-21(30(39)59)10-8-16-46-36(40)41/h18-22,26-28,35,57-58H,2-17H2,1H3,(H2,39,59)(H,44,60)(H,45,62)(H,51,55)(H,52,56)(H,53,61)(H2,38,48,49)(H4,40,41,46)(H4,42,43,47)/t20-,21-,22-,26+,27-,28+,35-/m1/s1" A03 InChIKey InChI 1.03 SOPDRJHPMMUFQM-ZUGNLIAKSA-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 A03 "SYSTEMATIC NAME" ACDLabs 12.01 "(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)" A03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2R)-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-propan-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 A03 "Create component" 2010-05-27 ? A03 "Other modification" 2010-11-16 RCSB A03 "Modify descriptor" 2011-06-04 RCSB A03 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A03 _pdbx_chem_comp_synonyms.name ARC-1039 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##