data_3US # _chem_comp.id 3US _chem_comp.name "N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H51 N9 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-06 _chem_comp.pdbx_modified_date 2014-11-28 _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 653.815 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4WVL _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 3US C4 C1 C 0 1 Y N N 62.415 15.475 -12.281 4.860 1.941 0.550 C4 3US 1 3US C3 C2 C 0 1 Y N N 62.505 16.895 -12.515 5.569 0.789 0.171 C3 3US 2 3US C1 C3 C 0 1 Y N N 64.457 16.072 -12.381 3.511 0.514 -0.453 C1 3US 3 3US OBA O1 O 0 1 N N N 67.648 10.535 -4.477 -7.871 -0.219 -0.937 OBA 3US 4 3US CAY C4 C 0 1 N N N 66.470 10.656 -4.464 -7.418 -0.628 0.115 CAY 3US 5 3US NAZ N1 N 0 1 N N N 65.843 11.283 -3.512 -8.217 -1.278 0.985 NAZ 3US 6 3US CBB C5 C 0 1 Y N N 66.426 11.917 -2.498 -9.584 -1.409 0.716 CBB 3US 7 3US CBG C6 C 0 1 Y N N 65.830 13.026 -1.958 -10.505 -1.361 1.755 CBG 3US 8 3US CBF C7 C 0 1 Y N N 66.414 13.686 -0.905 -11.853 -1.490 1.486 CBF 3US 9 3US CBC C8 C 0 1 Y N N 67.605 11.490 -1.958 -10.023 -1.581 -0.590 CBC 3US 10 3US CBD C9 C 0 1 Y N N 68.194 12.146 -0.915 -11.373 -1.710 -0.852 CBD 3US 11 3US CBE C10 C 0 1 Y N N 67.607 13.257 -0.368 -12.287 -1.667 0.185 CBE 3US 12 3US CBH C11 C 0 1 N N N 68.269 13.954 0.787 -13.759 -1.809 -0.104 CBH 3US 13 3US CBK C12 C 0 1 N N N 67.884 15.411 0.826 -14.494 -0.551 0.364 CBK 3US 14 3US CBJ C13 C 0 1 N N N 67.860 13.288 2.066 -13.968 -1.991 -1.609 CBJ 3US 15 3US CBI C14 C 0 1 N N N 69.767 13.878 0.702 -14.310 -3.027 0.639 CBI 3US 16 3US NAX N2 N 0 1 N N N 65.748 10.153 -5.420 -6.118 -0.432 0.410 NAX 3US 17 3US CAW C15 C 0 1 N N N 66.307 9.557 -6.601 -5.250 0.274 -0.535 CAW 3US 18 3US CAV C16 C 0 1 N N N 66.357 10.469 -7.815 -3.834 0.361 0.038 CAV 3US 19 3US CAT C17 C 0 1 N N N 67.067 11.804 -7.627 -2.928 1.098 -0.950 CAT 3US 20 3US NAS N3 N 0 1 N N N 66.552 12.808 -8.562 -1.610 1.314 -0.338 NAS 3US 21 3US CAU C18 C 0 1 N N N 67.181 14.127 -8.470 -0.845 0.062 -0.281 CAU 3US 22 3US CBL C19 C 0 1 N N N 66.192 15.103 -7.897 -1.136 -0.654 1.040 CBL 3US 23 3US CBM C20 C 0 1 N N N 68.539 14.230 -7.798 -1.251 -0.838 -1.449 CBM 3US 24 3US CAR C21 C 0 1 N N N 66.805 12.447 -9.955 -0.862 2.356 -1.053 CAR 3US 25 3US CAN C22 C 0 1 N N R 65.560 12.368 -10.815 0.191 2.959 -0.121 CAN 3US 26 3US CAM C23 C 0 1 N N S 65.873 12.161 -12.266 0.914 4.121 -0.829 CAM 3US 27 3US OAQ O2 O 0 1 N N N 65.260 10.940 -12.651 0.730 5.339 -0.104 OAQ 3US 28 3US CAL C24 C 0 1 N N R 65.177 13.295 -12.963 2.404 3.703 -0.822 CAL 3US 29 3US OAP O3 O 0 1 N N N 64.564 12.850 -14.141 3.246 4.819 -0.529 OAP 3US 30 3US CAK C25 C 0 1 N N R 64.113 13.675 -11.988 2.444 2.663 0.327 CAK 3US 31 3US OAO O4 O 0 1 N N N 64.813 13.549 -10.793 1.185 1.970 0.198 OAO 3US 32 3US NAG N4 N 0 1 Y N N 63.651 15.044 -12.209 3.565 1.737 0.146 NAG 3US 33 3US N2 N5 N 0 1 Y N N 63.780 17.186 -12.563 4.687 -0.043 -0.432 N2 3US 34 3US N5 N6 N 0 1 Y N N 61.213 14.935 -12.178 5.506 2.921 1.173 N5 3US 35 3US C6 C26 C 0 1 Y N N 60.144 15.702 -12.302 6.793 2.821 1.428 C6 3US 36 3US C7 C27 C 0 1 Y N N 61.287 17.684 -12.635 6.942 0.728 0.467 C7 3US 37 3US N8 N7 N 0 1 Y N N 60.153 17.015 -12.527 7.503 1.761 1.087 N8 3US 38 3US N9 N8 N 0 1 N N N 61.343 19.007 -12.860 7.694 -0.379 0.114 N9 3US 39 3US C10 C28 C 0 1 N N N 61.905 19.492 -14.103 9.125 -0.422 0.423 C10 3US 40 3US C11 C29 C 0 1 N N N 63.029 20.500 -13.979 9.715 -1.745 -0.070 C11 3US 41 3US C12 C30 C 0 1 N N N 64.337 20.091 -14.649 11.209 -1.789 0.254 C12 3US 42 3US C13 C31 C 0 1 N N N 65.402 19.741 -13.610 11.799 -3.112 -0.240 C13 3US 43 3US N15 N9 N 0 1 N N N 66.753 20.154 -13.928 13.230 -3.154 0.070 N15 3US 44 3US C16 C32 C 0 1 N N N 67.821 19.401 -13.660 13.962 -4.232 -0.274 C16 3US 45 3US O17 O5 O 0 1 N N N 67.740 18.327 -13.141 13.436 -5.167 -0.840 O17 3US 46 3US C18 C33 C 0 1 N N N 69.171 19.914 -14.027 15.434 -4.276 0.045 C18 3US 47 3US H1 H1 H 0 1 N N N 65.535 16.009 -12.374 2.622 0.069 -0.876 H1 3US 48 3US H2 H2 H 0 1 N N N 64.844 11.289 -3.545 -7.844 -1.654 1.797 H2 3US 49 3US H3 H3 H 0 1 N N N 64.895 13.383 -2.363 -10.166 -1.224 2.771 H3 3US 50 3US H4 H4 H 0 1 N N N 65.929 14.557 -0.491 -12.570 -1.454 2.293 H4 3US 51 3US H5 H5 H 0 1 N N N 68.084 10.612 -2.366 -9.309 -1.614 -1.400 H5 3US 52 3US H6 H6 H 0 1 N N N 69.131 11.786 -0.517 -11.715 -1.843 -1.867 H6 3US 53 3US H7 H7 H 0 1 N N N 68.380 15.899 1.678 -14.101 0.318 -0.166 H7 3US 54 3US H8 H8 H 0 1 N N N 68.198 15.898 -0.109 -15.559 -0.653 0.155 H8 3US 55 3US H9 H9 H 0 1 N N N 66.793 15.499 0.937 -14.345 -0.421 1.436 H9 3US 56 3US H10 H10 H 0 1 N N N 68.342 13.795 2.915 -13.445 -2.887 -1.942 H10 3US 57 3US H11 H11 H 0 1 N N N 66.767 13.347 2.177 -15.033 -2.093 -1.818 H11 3US 58 3US H12 H12 H 0 1 N N N 68.170 12.233 2.045 -13.575 -1.123 -2.138 H12 3US 59 3US H13 H13 H 0 1 N N N 70.211 14.399 1.563 -14.161 -2.897 1.711 H13 3US 60 3US H14 H14 H 0 1 N N N 70.082 12.824 0.709 -15.375 -3.129 0.430 H14 3US 61 3US H15 H15 H 0 1 N N N 70.106 14.356 -0.229 -13.787 -3.923 0.306 H15 3US 62 3US H16 H16 H 0 1 N N N 64.753 10.182 -5.329 -5.757 -0.758 1.249 H16 3US 63 3US H17 H17 H 0 1 N N N 65.700 8.677 -6.860 -5.226 -0.268 -1.481 H17 3US 64 3US H18 H18 H 0 1 N N N 67.334 9.239 -6.370 -5.637 1.280 -0.702 H18 3US 65 3US H19 H19 H 0 1 N N N 65.321 10.680 -8.119 -3.858 0.903 0.984 H19 3US 66 3US H20 H20 H 0 1 N N N 66.872 9.926 -8.621 -3.448 -0.645 0.205 H20 3US 67 3US H21 H21 H 0 1 N N N 68.144 11.667 -7.804 -2.815 0.501 -1.854 H21 3US 68 3US H22 H22 H 0 1 N N N 66.906 12.155 -6.597 -3.373 2.060 -1.202 H22 3US 69 3US H24 H24 H 0 1 N N N 67.346 14.453 -9.507 0.221 0.283 -0.346 H24 3US 70 3US H25 H25 H 0 1 N N N 66.657 16.097 -7.825 -2.178 -0.974 1.058 H25 3US 71 3US H26 H26 H 0 1 N N N 65.310 15.158 -8.552 -0.487 -1.526 1.132 H26 3US 72 3US H27 H27 H 0 1 N N N 65.885 14.768 -6.895 -0.950 0.026 1.871 H27 3US 73 3US H28 H28 H 0 1 N N N 68.875 15.277 -7.808 -1.017 -0.340 -2.390 H28 3US 74 3US H29 H29 H 0 1 N N N 68.461 13.880 -6.758 -0.704 -1.779 -1.390 H29 3US 75 3US H30 H30 H 0 1 N N N 69.265 13.607 -8.341 -2.322 -1.036 -1.400 H30 3US 76 3US H31 H31 H 0 1 N N N 67.298 11.464 -9.972 -0.371 1.919 -1.922 H31 3US 77 3US H32 H32 H 0 1 N N N 67.477 13.202 -10.390 -1.548 3.138 -1.379 H32 3US 78 3US H33 H33 H 0 1 N N N 64.946 11.526 -10.463 -0.283 3.316 0.793 H33 3US 79 3US H34 H34 H 0 1 N N N 66.957 12.174 -12.453 0.553 4.229 -1.852 H34 3US 80 3US H35 H35 H 0 1 N N N 65.694 10.216 -12.215 1.164 6.105 -0.505 H35 3US 81 3US H36 H36 H 0 1 N N N 65.869 14.132 -13.139 2.684 3.244 -1.770 H36 3US 82 3US H37 H37 H 0 1 N N N 64.130 13.579 -14.568 3.187 5.537 -1.175 H37 3US 83 3US H38 H38 H 0 1 N N N 63.273 12.967 -12.046 2.510 3.162 1.294 H38 3US 84 3US H39 H39 H 0 1 N N N 59.180 15.223 -12.213 7.287 3.636 1.936 H39 3US 85 3US H40 H40 H 0 1 N N N 61.884 19.406 -12.120 7.273 -1.127 -0.339 H40 3US 86 3US H41 H41 H 0 1 N N N 61.094 19.963 -14.677 9.629 0.408 -0.072 H41 3US 87 3US H42 H42 H 0 1 N N N 62.292 18.624 -14.658 9.266 -0.340 1.501 H42 3US 88 3US H43 H43 H 0 1 N N N 63.229 20.659 -12.909 9.211 -2.574 0.426 H43 3US 89 3US H44 H44 H 0 1 N N N 62.693 21.444 -14.434 9.573 -1.826 -1.148 H44 3US 90 3US H45 H45 H 0 1 N N N 64.155 19.213 -15.286 11.713 -0.959 -0.242 H45 3US 91 3US H46 H46 H 0 1 N N N 64.700 20.925 -15.268 11.350 -1.708 1.331 H46 3US 92 3US H47 H47 H 0 1 N N N 65.118 20.219 -12.661 11.295 -3.941 0.256 H47 3US 93 3US H48 H48 H 0 1 N N N 65.404 18.648 -13.484 11.658 -3.193 -1.317 H48 3US 94 3US H49 H49 H 0 1 N N N 66.891 21.042 -14.367 13.651 -2.407 0.523 H49 3US 95 3US H50 H50 H 0 1 N N N 69.934 19.174 -13.744 15.724 -3.355 0.550 H50 3US 96 3US H51 H51 H 0 1 N N N 69.214 20.088 -15.112 15.640 -5.127 0.694 H51 3US 97 3US H52 H52 H 0 1 N N N 69.361 20.858 -13.496 16.003 -4.378 -0.879 H52 3US 98 # 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 3US C12 C11 SING N N 1 3US C12 C13 SING N N 2 3US OAP CAL SING N N 3 3US C10 C11 SING N N 4 3US C10 N9 SING N N 5 3US C18 C16 SING N N 6 3US N15 C16 SING N N 7 3US N15 C13 SING N N 8 3US C16 O17 DOUB N N 9 3US CAL CAM SING N N 10 3US CAL CAK SING N N 11 3US N9 C7 SING N N 12 3US OAQ CAM SING N N 13 3US C7 N8 DOUB Y N 14 3US C7 C3 SING Y N 15 3US N2 C3 SING Y N 16 3US N2 C1 DOUB Y N 17 3US N8 C6 SING Y N 18 3US C3 C4 DOUB Y N 19 3US C1 NAG SING Y N 20 3US C6 N5 DOUB Y N 21 3US C4 NAG SING Y N 22 3US C4 N5 SING Y N 23 3US CAM CAN SING N N 24 3US NAG CAK SING N N 25 3US CAK OAO SING N N 26 3US CAN OAO SING N N 27 3US CAN CAR SING N N 28 3US CAR NAS SING N N 29 3US NAS CAU SING N N 30 3US NAS CAT SING N N 31 3US CAU CBL SING N N 32 3US CAU CBM SING N N 33 3US CAV CAT SING N N 34 3US CAV CAW SING N N 35 3US CAW NAX SING N N 36 3US NAX CAY SING N N 37 3US OBA CAY DOUB N N 38 3US CAY NAZ SING N N 39 3US NAZ CBB SING N N 40 3US CBB CBC DOUB Y N 41 3US CBB CBG SING Y N 42 3US CBC CBD SING Y N 43 3US CBG CBF DOUB Y N 44 3US CBD CBE DOUB Y N 45 3US CBF CBE SING Y N 46 3US CBE CBH SING N N 47 3US CBI CBH SING N N 48 3US CBH CBK SING N N 49 3US CBH CBJ SING N N 50 3US C1 H1 SING N N 51 3US NAZ H2 SING N N 52 3US CBG H3 SING N N 53 3US CBF H4 SING N N 54 3US CBC H5 SING N N 55 3US CBD H6 SING N N 56 3US CBK H7 SING N N 57 3US CBK H8 SING N N 58 3US CBK H9 SING N N 59 3US CBJ H10 SING N N 60 3US CBJ H11 SING N N 61 3US CBJ H12 SING N N 62 3US CBI H13 SING N N 63 3US CBI H14 SING N N 64 3US CBI H15 SING N N 65 3US NAX H16 SING N N 66 3US CAW H17 SING N N 67 3US CAW H18 SING N N 68 3US CAV H19 SING N N 69 3US CAV H20 SING N N 70 3US CAT H21 SING N N 71 3US CAT H22 SING N N 72 3US CAU H24 SING N N 73 3US CBL H25 SING N N 74 3US CBL H26 SING N N 75 3US CBL H27 SING N N 76 3US CBM H28 SING N N 77 3US CBM H29 SING N N 78 3US CBM H30 SING N N 79 3US CAR H31 SING N N 80 3US CAR H32 SING N N 81 3US CAN H33 SING N N 82 3US CAM H34 SING N N 83 3US OAQ H35 SING N N 84 3US CAL H36 SING N N 85 3US OAP H37 SING N N 86 3US CAK H38 SING N N 87 3US C6 H39 SING N N 88 3US N9 H40 SING N N 89 3US C10 H41 SING N N 90 3US C10 H42 SING N N 91 3US C11 H43 SING N N 92 3US C11 H44 SING N N 93 3US C12 H45 SING N N 94 3US C12 H46 SING N N 95 3US C13 H47 SING N N 96 3US C13 H48 SING N N 97 3US N15 H49 SING N N 98 3US C18 H50 SING N N 99 3US C18 H51 SING N N 100 3US C18 H52 SING N N 101 # 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 3US SMILES ACDLabs 12.01 "O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)CN(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C" 3US InChI InChI 1.03 ;InChI=1S/C33H51N9O5/c1-21(2)41(17-9-16-36-32(46)40-24-12-10-23(11-13-24)33(4,5)6)18-25-27(44)28(45)31(47-25)42-20-39-26-29(37-19-38-30(26)42)35-15-8-7-14-34-22(3)43/h10-13,19-21,25,27-28,31,44-45H,7-9,14-18H2,1-6H3,(H,34,43)(H,35,37,38)(H2,36,40,46)/t25-,27-,28-,31-/m1/s1 ; 3US InChIKey InChI 1.03 UMDWALJSYFZDHM-QWOIFIOOSA-N 3US SMILES_CANONICAL CACTVS 3.385 "CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34" 3US SMILES CACTVS 3.385 "CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34" 3US SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O" 3US SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O" # 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 3US "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine" 3US "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-[[9-[(2R,3R,4S,5R)-5-[[3-[(4-tert-butylphenyl)carbamoylamino]propyl-propan-2-yl-amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]butyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3US "Create component" 2014-11-06 RCSB 3US "Other modification" 2014-11-18 RCSB 3US "Initial release" 2014-12-03 RCSB #