data_75C # _chem_comp.id 75C _chem_comp.name "5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H44 N9 O13 P S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-26 _chem_comp.pdbx_modified_date 2016-09-09 _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 773.773 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75C _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 5JA2 _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 75C O1 O3 O 0 1 N N N -46.871 -23.026 -25.851 -14.948 -1.321 1.211 O1 75C 1 75C C1 C4 C 0 1 Y N N -58.195 -22.532 -14.821 11.383 0.570 -1.026 C1 75C 2 75C C2 C6 C 0 1 Y N N -59.713 -20.709 -15.082 12.746 2.556 -1.126 C2 75C 3 75C C3 C8 C 0 1 Y N N -59.069 -24.049 -16.101 9.447 1.429 -0.415 C3 75C 4 75C O2 O1 O 0 1 N N N -57.034 -27.799 -13.146 8.991 -4.098 0.186 O2 75C 5 75C C4 C C 0 1 N N R -59.221 -27.935 -20.147 2.010 -0.254 1.715 C4 75C 6 75C N1 N N 0 1 N N N -56.998 -27.876 -17.702 5.176 -1.536 -0.545 N1 75C 7 75C S1 S S 0 1 N N N -57.452 -29.185 -18.512 3.577 -1.552 -0.114 S1 75C 8 75C C5 C1 C 0 1 N N N -59.021 -28.978 -19.039 3.458 -0.333 1.225 C5 75C 9 75C N2 N1 N 0 1 Y N N -58.952 -19.990 -14.231 13.758 1.774 -1.488 N2 75C 10 75C C6 C2 C 0 1 Y N N -57.848 -20.523 -13.690 13.603 0.469 -1.615 C6 75C 11 75C N3 N2 N 0 1 N N N -61.497 -28.176 -19.275 2.817 0.394 3.934 N3 75C 12 75C O3 O2 O 0 1 N N N -56.222 -25.428 -12.731 10.986 -2.476 0.582 O3 75C 13 75C C7 C3 C 0 1 N N N -57.700 -27.860 -16.408 6.196 -1.982 0.408 C7 75C 14 75C N4 N3 N 0 1 Y N N -57.463 -21.773 -13.975 12.452 -0.130 -1.393 N4 75C 15 75C C8 C5 C 0 1 Y N N -59.339 -22.008 -15.393 11.497 1.962 -0.878 C8 75C 16 75C N5 N6 N 0 1 N N N -60.829 -20.168 -15.627 12.919 3.923 -0.995 N5 75C 17 75C N6 N7 N 0 1 Y N N -59.867 -22.962 -16.185 10.280 2.425 -0.503 N6 75C 18 75C N7 N9 N 0 1 Y N N -58.052 -23.779 -15.272 10.078 0.263 -0.733 N7 75C 19 75C C9 CA C 0 1 N N S -60.619 -27.290 -20.076 1.910 0.774 2.843 C9 75C 20 75C C10 CB C 0 1 N N N -60.696 -25.861 -19.562 2.301 2.155 2.312 C10 75C 21 75C S2 S1P S 0 1 N N N -57.942 -26.718 -20.133 0.934 0.247 0.343 S2 75C 22 75C P1 P2A P 0 1 N N N -46.856 -22.954 -27.682 -14.923 -0.999 -0.234 P1 75C 23 75C C11 C2P C 0 1 N N N -57.724 -25.997 -21.728 -0.729 0.089 1.050 C11 75C 24 75C O4 O2P O 0 1 N N N -56.530 -29.428 -19.587 2.898 -1.088 -1.272 O4 75C 25 75C C12 C3P C 0 1 N N N -57.283 -27.018 -22.771 -1.762 0.593 0.041 C12 75C 26 75C O5 O3P O 0 1 N N N -57.400 -30.301 -17.615 3.362 -2.864 0.387 O5 75C 27 75C O6 O4A O 0 1 N N N -46.424 -24.456 -28.643 -15.860 0.279 -0.516 O6 75C 28 75C N8 N4P N 0 1 N N N -56.061 -26.466 -23.346 -3.105 0.465 0.612 N8 75C 29 75C C13 C5P C 0 1 N N N -55.920 -25.744 -24.374 -4.181 0.851 -0.103 C13 75C 30 75C O7 O5P O 0 1 N N N -56.851 -25.392 -25.078 -4.037 1.304 -1.219 O7 75C 31 75C O8 O6A O 0 1 N N N -48.416 -22.415 -28.214 -13.413 -0.668 -0.684 O8 75C 32 75C C14 C6P C 0 1 N N N -54.507 -25.323 -24.713 -5.562 0.719 0.485 C14 75C 33 75C C15 C7P C 0 1 N N N -54.492 -24.550 -26.026 -6.596 1.224 -0.524 C15 75C 34 75C N9 N8P N 0 1 N N N -53.092 -24.230 -26.270 -7.939 1.096 0.047 N9 75C 35 75C C16 C9P C 0 1 N N N -52.548 -23.987 -27.385 -9.014 1.482 -0.668 C16 75C 36 75C O9 O9P O 0 1 N N N -53.161 -24.011 -28.443 -8.880 1.846 -1.817 O9 75C 37 75C C17 CAP C 0 1 N N R -51.076 -23.685 -27.350 -10.384 1.459 -0.040 C17 75C 38 75C O10 OAP O 0 1 N N N -50.598 -23.913 -26.020 -10.264 1.161 1.353 O10 75C 39 75C C18 CBP C 0 1 N N N -50.771 -22.241 -27.738 -11.240 0.388 -0.719 C18 75C 40 75C C19 CCP C 0 1 N N N -49.361 -21.894 -27.279 -12.614 0.333 -0.049 C19 75C 41 75C C20 CDP C 0 1 N N N -50.860 -22.057 -29.246 -11.408 0.734 -2.200 C20 75C 42 75C C21 CEP C 0 1 N N N -51.763 -21.297 -27.070 -10.553 -0.972 -0.587 C21 75C 43 75C O11 OG O 0 1 N N N -62.010 -25.407 -19.908 2.078 3.136 3.327 O11 75C 44 75C C22 C1* C 0 1 N N R -56.953 -24.704 -14.905 9.476 -1.072 -0.750 C22 75C 45 75C C23 C2* C 0 1 N N R -57.325 -25.456 -13.639 9.727 -1.801 0.595 C23 75C 46 75C C24 C3* C 0 1 N N S -57.598 -26.877 -14.081 8.557 -2.814 0.637 C24 75C 47 75C C25 C4* C 0 1 N N R -56.913 -26.997 -15.430 7.513 -2.226 -0.332 C25 75C 48 75C O12 O4* O 0 1 N N N -56.768 -25.671 -15.942 8.037 -0.980 -0.821 O12 75C 49 75C H2 H2 H 0 1 N N N -59.226 -24.984 -16.618 8.408 1.513 -0.132 H2 75C 50 75C H3 H3 H 0 1 N N N -57.474 -27.710 -12.309 9.691 -4.490 0.727 H3 75C 51 75C H4 H4 H 0 1 N N N -59.132 -28.447 -21.117 1.698 -1.231 2.084 H4 75C 52 75C H5 H5 H 0 1 N N N -56.010 -27.900 -17.549 5.437 -1.232 -1.428 H5 75C 53 75C H6 H6 H 0 1 N N N -59.630 -28.674 -18.175 3.770 0.644 0.856 H6 75C 54 75C H7 H7 H 0 1 N N N -59.380 -29.946 -19.418 4.104 -0.634 2.049 H7 75C 55 75C H8 H8 H 0 1 N N N -57.255 -19.931 -13.009 14.451 -0.129 -1.911 H8 75C 56 75C H9 H9 H 0 1 N N N -62.411 -27.775 -19.216 2.540 -0.485 4.345 H9 75C 57 75C H10 H10 H 0 1 N N N -61.554 -29.073 -19.713 3.773 0.358 3.614 H10 75C 58 75C H12 H12 H 0 1 N N N -56.452 -25.898 -11.938 11.188 -2.947 1.403 H12 75C 59 75C H13 H13 H 0 1 N N N -58.709 -27.442 -16.540 6.343 -1.214 1.168 H13 75C 60 75C H14 H14 H 0 1 N N N -57.777 -28.885 -16.017 5.870 -2.907 0.884 H14 75C 61 75C H15 H15 H 0 1 N N N -60.943 -19.232 -15.294 13.786 4.321 -1.169 H15 75C 62 75C H16 H16 H 0 1 N N N -60.743 -20.160 -16.623 12.173 4.483 -0.730 H16 75C 63 75C H17 H17 H 0 1 N N N -61.013 -27.281 -21.103 0.886 0.805 3.216 H17 75C 64 75C H18 H18 H 0 1 N N N -60.554 -25.835 -18.472 3.355 2.152 2.035 H18 75C 65 75C H19 H19 H 0 1 N N N -59.932 -25.235 -20.046 1.695 2.393 1.438 H19 75C 66 75C H20 H20 H 0 1 N N N -56.959 -25.210 -21.658 -0.927 -0.958 1.281 H20 75C 67 75C H21 H21 H 0 1 N N N -58.678 -25.554 -22.049 -0.793 0.681 1.963 H21 75C 68 75C H22 H22 H 0 1 N N N -58.055 -27.138 -23.545 -1.564 1.640 -0.190 H22 75C 69 75C H23 H23 H 0 1 N N N -57.083 -27.991 -22.299 -1.698 0.001 -0.872 H23 75C 70 75C H24 H24 H 0 1 N N N -45.571 -24.773 -28.370 -15.891 0.547 -1.445 H24 75C 71 75C H25 H25 H 0 1 N N N -55.217 -26.690 -22.859 -3.220 0.103 1.504 H25 75C 72 75C H26 H26 H 0 1 N N N -53.874 -26.218 -24.810 -5.761 -0.327 0.716 H26 75C 73 75C H27 H27 H 0 1 N N N -54.115 -24.682 -23.909 -5.627 1.311 1.398 H27 75C 74 75C H28 H28 H 0 1 N N N -55.088 -23.629 -25.938 -6.397 2.271 -0.755 H28 75C 75 75C H29 H29 H 0 1 N N N -54.893 -25.169 -26.842 -6.531 0.632 -1.437 H29 75C 76 75C H30 H30 H 0 1 N N N -52.496 -24.199 -25.468 -8.054 0.734 0.939 H30 75C 77 75C H31 H31 H 0 1 N N N -50.558 -24.354 -28.053 -10.856 2.434 -0.163 H31 75C 78 75C H32 H32 H 0 1 N N N -50.782 -24.810 -25.766 -9.852 0.306 1.538 H32 75C 79 75C H33 H33 H 0 1 N N N -49.179 -22.336 -26.288 -13.104 1.302 -0.143 H33 75C 80 75C H34 H34 H 0 1 N N N -49.253 -20.801 -27.219 -12.494 0.087 1.006 H34 75C 81 75C H35 H35 H 0 1 N N N -50.637 -21.011 -29.502 -10.449 0.633 -2.708 H35 75C 82 75C H36 H36 H 0 1 N N N -50.133 -22.718 -29.740 -12.131 0.054 -2.652 H36 75C 83 75C H37 H37 H 0 1 N N N -51.875 -22.309 -29.587 -11.764 1.759 -2.296 H37 75C 84 75C H38 H38 H 0 1 N N N -51.709 -21.420 -25.978 -10.433 -1.218 0.468 H38 75C 85 75C H39 H39 H 0 1 N N N -51.516 -20.258 -27.335 -11.162 -1.735 -1.071 H39 75C 86 75C H40 H40 H 0 1 N N N -52.781 -21.531 -27.415 -9.573 -0.933 -1.065 H40 75C 87 75C H41 H41 H 0 1 N N N -62.124 -24.512 -19.612 2.306 4.037 3.060 H41 75C 88 75C H42 H42 H 0 1 N N N -56.027 -24.136 -14.734 9.868 -1.658 -1.582 H42 75C 89 75C H43 H43 H 0 1 N N N -58.228 -25.017 -13.189 9.669 -1.104 1.431 H43 75C 90 75C H44 H44 H 0 1 N N N -58.681 -27.035 -14.194 8.148 -2.883 1.646 H44 75C 91 75C H45 H45 H 0 1 N N N -55.922 -27.451 -15.282 7.350 -2.913 -1.162 H45 75C 92 75C O13 O4 O 0 1 N Y N -45.843 -21.782 -28.137 -15.468 -2.260 -1.074 O13 75C 93 75C H1 H1 H 0 1 N Y N -45.465 -21.373 -27.367 -16.375 -2.517 -0.854 H1 75C 94 # 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 75C C20 C18 SING N N 1 75C O6 P1 SING N N 2 75C O9 C16 DOUB N N 3 75C O8 P1 SING N N 4 75C O8 C19 SING N N 5 75C C18 C17 SING N N 6 75C C18 C19 SING N N 7 75C C18 C21 SING N N 8 75C P1 O1 DOUB N N 9 75C C16 C17 SING N N 10 75C C16 N9 SING N N 11 75C C17 O10 SING N N 12 75C N9 C15 SING N N 13 75C C15 C14 SING N N 14 75C O7 C13 DOUB N N 15 75C C14 C13 SING N N 16 75C C13 N8 SING N N 17 75C N8 C12 SING N N 18 75C C12 C11 SING N N 19 75C C11 S2 SING N N 20 75C C4 S2 SING N N 21 75C C4 C9 SING N N 22 75C C4 C5 SING N N 23 75C C9 C10 SING N N 24 75C C9 N3 SING N N 25 75C O11 C10 SING N N 26 75C O4 S1 DOUB N N 27 75C C5 S1 SING N N 28 75C S1 N1 SING N N 29 75C S1 O5 DOUB N N 30 75C N1 C7 SING N N 31 75C C7 C25 SING N N 32 75C N6 C3 DOUB Y N 33 75C N6 C8 SING Y N 34 75C C3 N7 SING Y N 35 75C O12 C25 SING N N 36 75C O12 C22 SING N N 37 75C N5 C2 SING N N 38 75C C25 C24 SING N N 39 75C C8 C2 DOUB Y N 40 75C C8 C1 SING Y N 41 75C N7 C22 SING N N 42 75C N7 C1 SING Y N 43 75C C2 N2 SING Y N 44 75C C22 C23 SING N N 45 75C C1 N4 DOUB Y N 46 75C N2 C6 DOUB Y N 47 75C C24 C23 SING N N 48 75C C24 O2 SING N N 49 75C N4 C6 SING Y N 50 75C C23 O3 SING N N 51 75C C3 H2 SING N N 52 75C O2 H3 SING N N 53 75C C4 H4 SING N N 54 75C N1 H5 SING N N 55 75C C5 H6 SING N N 56 75C C5 H7 SING N N 57 75C C6 H8 SING N N 58 75C N3 H9 SING N N 59 75C N3 H10 SING N N 60 75C O3 H12 SING N N 61 75C C7 H13 SING N N 62 75C C7 H14 SING N N 63 75C N5 H15 SING N N 64 75C N5 H16 SING N N 65 75C C9 H17 SING N N 66 75C C10 H18 SING N N 67 75C C10 H19 SING N N 68 75C C11 H20 SING N N 69 75C C11 H21 SING N N 70 75C C12 H22 SING N N 71 75C C12 H23 SING N N 72 75C O6 H24 SING N N 73 75C N8 H25 SING N N 74 75C C14 H26 SING N N 75 75C C14 H27 SING N N 76 75C C15 H28 SING N N 77 75C C15 H29 SING N N 78 75C N9 H30 SING N N 79 75C C17 H31 SING N N 80 75C O10 H32 SING N N 81 75C C19 H33 SING N N 82 75C C19 H34 SING N N 83 75C C20 H35 SING N N 84 75C C20 H36 SING N N 85 75C C20 H37 SING N N 86 75C C21 H38 SING N N 87 75C C21 H39 SING N N 88 75C C21 H40 SING N N 89 75C O11 H41 SING N N 90 75C C22 H42 SING N N 91 75C C23 H43 SING N N 92 75C C24 H44 SING N N 93 75C C25 H45 SING N N 94 75C P1 O13 SING N N 95 75C O13 H1 SING N N 96 # 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 75C SMILES ACDLabs 12.01 "O=P(O)(O)OCC(C(C(NCCC(NCCSC(C(N)CO)CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)=O)=O)O)(C)C" 75C InChI InChI 1.03 ;InChI=1S/C25H44N9O13PS2/c1-25(2,10-46-48(41,42)43)20(39)23(40)29-4-3-16(36)28-5-6-49-15(13(26)8-35)9-50(44,45)33-7-14-18(37)19(38)24(47-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)(H2,41,42,43)/t13-,14+,15-,18+,19+,20-,24+/m0/s1 ; 75C InChIKey InChI 1.03 ISNNGRBZFMWGAL-DROAMXOMSA-N 75C SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](N)CO" 75C SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH](N)CO" 75C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](CO)N)O" 75C SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(CO)N)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 75C "SYSTEMATIC NAME" ACDLabs 12.01 "5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine" 75C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 ;[(3~{R})-4-[[3-[2-[(2~{R},3~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-3-azanyl-4-oxidanyl-butan-2-yl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] 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 75C "Create component" 2016-08-26 RCSB 75C "Initial release" 2016-09-14 RCSB #