data_CZD # _chem_comp.id CZD _chem_comp.name ;(8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H61 N11 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-06 _chem_comp.pdbx_modified_date 2018-10-05 _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 892.057 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZD _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 6B88 _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 CZD C4 C1 C 0 1 Y N N 59.853 0.256 11.189 8.516 0.112 -0.071 C4 CZD 1 CZD C14 C2 C 0 1 N N N 54.403 2.363 8.173 14.074 2.597 -2.144 C14 CZD 2 CZD C5 C3 C 0 1 Y N N 58.817 0.802 10.296 9.831 0.386 -0.696 C5 CZD 3 CZD C6 C4 C 0 1 Y N N 58.048 1.897 10.679 9.969 1.437 -1.603 C6 CZD 4 CZD C11 C5 C 0 1 N N N 55.795 2.435 7.653 13.625 1.179 -2.502 C11 CZD 5 CZD C7 C6 C 0 1 Y N N 57.086 2.411 9.839 11.196 1.688 -2.182 C7 CZD 6 CZD C8 C7 C 0 1 Y N N 56.856 1.853 8.588 12.288 0.900 -1.865 C8 CZD 7 CZD C9 C8 C 0 1 Y N N 57.620 0.759 8.205 12.157 -0.144 -0.966 C9 CZD 8 CZD C10 C9 C 0 1 Y N N 58.585 0.242 9.045 10.936 -0.401 -0.376 C10 CZD 9 CZD C12 C10 C 0 1 N N N 56.139 3.943 7.435 13.503 1.051 -4.021 C12 CZD 10 CZD C13 C11 C 0 1 N N N 55.914 1.832 6.257 14.655 0.172 -1.986 C13 CZD 11 CZD N1 N1 N 0 1 Y N N 60.563 -0.783 10.732 8.410 -0.890 0.794 N1 CZD 12 CZD N2 N2 N 0 1 N N N 62.505 -2.262 14.481 3.738 0.035 1.300 N2 CZD 13 CZD C3 C12 C 0 1 Y N N 60.962 0.354 13.158 6.292 0.666 0.149 C3 CZD 14 CZD N3 N3 N 0 1 N N N 61.968 -3.063 18.988 3.224 0.918 5.452 N3 CZD 15 CZD N N4 N 0 1 Y N N 60.008 0.855 12.379 7.479 0.878 -0.387 N CZD 16 CZD C C13 C 0 1 N N N 62.272 -2.437 10.962 7.148 -2.303 2.356 C CZD 17 CZD O O1 O 0 1 N N N 63.974 -0.838 13.577 4.737 -1.486 2.574 O CZD 18 CZD C1 C14 C 0 1 Y N N 61.515 -1.274 11.526 7.258 -1.163 1.376 C1 CZD 19 CZD C15 C15 C 0 1 N N N 62.827 -1.285 13.653 4.830 -0.648 1.698 C15 CZD 20 CZD C16 C16 C 0 1 N N S 63.489 -2.743 15.392 2.439 -0.233 1.923 C16 CZD 21 CZD C17 C17 C 0 1 N N N 62.769 -3.178 16.648 2.308 0.593 3.204 C17 CZD 22 CZD C18 C18 C 0 1 N N N 62.655 -2.352 17.911 3.350 0.124 4.222 C18 CZD 23 CZD C19 C19 C 0 1 N N N 64.352 -3.795 14.685 1.336 0.144 0.968 C19 CZD 24 CZD C2 C20 C 0 1 Y N N 61.761 -0.717 12.793 6.139 -0.378 1.070 C2 CZD 25 CZD C20 C21 C 0 1 N N N 66.265 -3.140 16.111 -0.281 -0.558 2.650 C20 CZD 26 CZD C21 C22 C 0 1 N N S 66.429 -4.960 14.366 -1.025 0.349 0.400 C21 CZD 27 CZD C22 C23 C 0 1 Y N N 67.912 -4.674 14.397 -1.870 -0.864 0.093 C22 CZD 28 CZD C23 C24 C 0 1 Y N N 68.461 -3.655 13.636 -1.293 -2.104 -0.096 C23 CZD 29 CZD C24 C25 C 0 1 Y N N 69.822 -3.397 13.668 -2.086 -3.205 -0.370 C24 CZD 30 CZD C25 C26 C 0 1 Y N N 70.625 -4.178 14.481 -3.465 -3.067 -0.458 C25 CZD 31 CZD C26 C27 C 0 1 Y N N 70.105 -5.200 15.254 -4.046 -1.815 -0.262 C26 CZD 32 CZD C27 C28 C 0 1 Y N N 68.728 -5.443 15.195 -3.239 -0.710 0.012 C27 CZD 33 CZD C28 C29 C 0 1 Y N N 70.844 -6.116 16.170 -5.514 -1.614 -0.340 C28 CZD 34 CZD C29 C30 C 0 1 Y N N 70.444 -7.454 16.100 -6.026 -0.340 -0.090 C29 CZD 35 CZD C30 C31 C 0 1 Y N N 71.034 -8.424 16.888 -7.385 -0.121 -0.156 C30 CZD 36 CZD C31 C32 C 0 1 Y N N 72.043 -8.050 17.758 -8.246 -1.159 -0.469 C31 CZD 37 CZD C32 C33 C 0 1 Y N N 72.461 -6.734 17.852 -7.747 -2.424 -0.718 C32 CZD 38 CZD C33 C34 C 0 1 Y N N 71.857 -5.777 17.057 -6.381 -2.660 -0.657 C33 CZD 39 CZD C34 C35 C 0 1 N N N 72.409 -3.824 18.329 -5.599 -4.723 0.227 C34 CZD 40 CZD C35 C36 C 0 1 N N N 72.791 -2.380 17.987 -4.976 -6.038 -0.244 C35 CZD 41 CZD C36 C37 C 0 1 N N N 70.567 -9.853 16.809 -7.924 1.260 0.120 C36 CZD 42 CZD C37 C38 C 0 1 N N S 69.709 -10.208 15.587 -6.930 2.304 -0.393 C37 CZD 43 CZD C38 C39 C 0 1 N N N 67.626 -9.277 14.788 -4.738 3.163 0.119 C38 CZD 44 CZD C39 C40 C 0 1 N N S 66.273 -8.648 15.132 -3.468 3.211 0.926 C39 CZD 45 CZD C40 C41 C 0 1 N N N 66.191 -6.230 15.198 -1.915 1.391 1.034 C40 CZD 46 CZD C41 C42 C 0 1 N N N 65.147 -9.597 14.734 -2.978 4.657 1.029 C41 CZD 47 CZD C42 C43 C 0 1 N N N 69.830 -11.716 15.441 -7.545 3.676 -0.294 C42 CZD 48 CZD C45 C44 C 0 1 N N N 72.589 -3.274 13.490 -4.650 -4.322 -2.092 C45 CZD 49 CZD C46 C45 C 0 1 N N N 74.083 -3.191 13.838 -5.218 -5.731 -2.276 C46 CZD 50 CZD N10 N5 N 0 1 N N N 74.892 -4.106 13.078 -6.610 -5.763 -1.807 N10 CZD 51 CZD N4 N6 N 0 1 N N N 65.631 -3.936 15.064 0.048 -0.017 1.329 N4 CZD 52 CZD N5 N7 N 0 1 N N N 72.601 -1.558 19.178 -3.616 -5.786 -0.740 N5 CZD 53 CZD N6 N8 N 0 1 N N N 68.329 -9.794 15.799 -5.703 2.251 0.433 N6 CZD 54 CZD N7 N9 N 0 1 N N N 66.125 -7.365 14.485 -2.443 2.379 0.243 N7 CZD 55 CZD O1 O2 O 0 1 N N N 63.871 -4.471 13.792 1.608 0.592 -0.126 O1 CZD 56 CZD O2 O3 O 0 1 N N N 72.208 -4.457 17.059 -5.892 -3.902 -0.906 O2 CZD 57 CZD O3 O4 O 0 1 N N N 68.029 -9.296 13.630 -4.903 3.931 -0.805 O3 CZD 58 CZD O4 O5 O 0 1 N N N 66.077 -6.175 16.412 -2.159 1.355 2.221 O4 CZD 59 CZD O5 O6 O 0 1 N N N 68.963 -12.458 15.835 -7.261 4.402 0.635 O5 CZD 60 CZD O6 O7 O 0 1 N N N 71.974 -3.979 14.565 -4.243 -4.146 -0.734 O6 CZD 61 CZD C43 C46 C 0 1 N N N 70.936 -13.599 14.375 -9.007 5.431 -1.142 C43 CZD 62 CZD C44 C47 C 0 1 N N N 71.445 -14.422 15.509 -9.931 5.653 -2.312 C44 CZD 63 CZD N8 N10 N 0 1 N N N 70.966 -12.217 14.865 -8.410 4.097 -1.238 N8 CZD 64 CZD N9 N11 N 0 1 N N N 72.414 -14.482 16.141 -11.150 5.984 -2.111 N9 CZD 65 CZD H1 H1 H 0 1 N N N 54.363 2.807 9.178 14.161 2.688 -1.061 H1 CZD 66 CZD H2 H2 H 0 1 N N N 53.731 2.917 7.501 15.041 2.799 -2.604 H2 CZD 67 CZD H3 H3 H 0 1 N N N 54.085 1.311 8.224 13.340 3.314 -2.511 H3 CZD 68 CZD H4 H4 H 0 1 N N N 58.208 2.349 11.647 9.117 2.052 -1.852 H4 CZD 69 CZD H5 H5 H 0 1 N N N 56.501 3.261 10.158 11.304 2.501 -2.885 H5 CZD 70 CZD H6 H6 H 0 1 N N N 57.457 0.307 7.238 13.013 -0.756 -0.722 H6 CZD 71 CZD H7 H7 H 0 1 N N N 59.168 -0.609 8.726 10.835 -1.216 0.325 H7 CZD 72 CZD H8 H8 H 0 1 N N N 56.081 4.475 8.396 14.470 1.252 -4.482 H8 CZD 73 CZD H9 H9 H 0 1 N N N 57.157 4.032 7.028 13.183 0.040 -4.276 H9 CZD 74 CZD H10 H10 H 0 1 N N N 55.421 4.384 6.728 12.769 1.768 -4.389 H10 CZD 75 CZD H11 H11 H 0 1 N N N 55.688 0.756 6.301 14.742 0.264 -0.903 H11 CZD 76 CZD H12 H12 H 0 1 N N N 55.202 2.329 5.581 14.335 -0.838 -2.240 H12 CZD 77 CZD H13 H13 H 0 1 N N N 56.938 1.976 5.881 15.622 0.374 -2.446 H13 CZD 78 CZD H14 H14 H 0 1 N N N 61.587 -2.657 14.469 3.812 0.703 0.601 H14 CZD 79 CZD H15 H15 H 0 1 N N N 61.122 0.806 14.126 5.453 1.294 -0.113 H15 CZD 80 CZD H16 H16 H 0 1 N N N 61.919 -2.477 19.797 2.287 0.865 5.823 H16 CZD 81 CZD H17 H17 H 0 1 N N N 61.043 -3.302 18.693 3.902 0.627 6.141 H17 CZD 82 CZD H19 H19 H 0 1 N N N 61.885 -2.676 9.960 7.420 -1.952 3.352 H19 CZD 83 CZD H20 H20 H 0 1 N N N 63.339 -2.180 10.891 6.123 -2.674 2.368 H20 CZD 84 CZD H21 H21 H 0 1 N N N 62.148 -3.309 11.621 7.822 -3.105 2.057 H21 CZD 85 CZD H22 H22 H 0 1 N N N 64.152 -1.908 15.664 2.364 -1.293 2.165 H22 CZD 86 CZD H23 H23 H 0 1 N N N 61.734 -3.384 16.337 2.472 1.646 2.976 H23 CZD 87 CZD H24 H24 H 0 1 N N N 63.253 -4.117 16.954 1.309 0.463 3.621 H24 CZD 88 CZD H25 H25 H 0 1 N N N 63.667 -2.089 18.252 4.349 0.255 3.806 H25 CZD 89 CZD H26 H26 H 0 1 N N N 62.095 -1.434 17.682 3.186 -0.929 4.451 H26 CZD 90 CZD H27 H27 H 0 1 N N N 65.535 -2.429 16.525 -0.373 0.260 3.365 H27 CZD 91 CZD H28 H28 H 0 1 N N N 66.623 -3.805 16.911 -1.224 -1.101 2.596 H28 CZD 92 CZD H29 H29 H 0 1 N N N 67.115 -2.586 15.686 0.510 -1.235 2.972 H29 CZD 93 CZD H30 H30 H 0 1 N N N 66.080 -5.106 13.333 -0.595 0.742 -0.521 H30 CZD 94 CZD H31 H31 H 0 1 N N N 67.819 -3.053 13.009 -0.221 -2.216 -0.031 H31 CZD 95 CZD H32 H32 H 0 1 N N N 70.247 -2.603 13.071 -1.632 -4.174 -0.516 H32 CZD 96 CZD H33 H33 H 0 1 N N N 68.301 -6.243 15.782 -3.684 0.262 0.160 H33 CZD 97 CZD H34 H34 H 0 1 N N N 69.657 -7.735 15.416 -5.359 0.472 0.154 H34 CZD 98 CZD H35 H35 H 0 1 N N N 72.514 -8.800 18.376 -9.310 -0.979 -0.519 H35 CZD 99 CZD H36 H36 H 0 1 N N N 73.249 -6.458 18.537 -8.422 -3.231 -0.960 H36 CZD 100 CZD H37 H37 H 0 1 N N N 71.485 -3.850 18.926 -6.520 -4.932 0.771 H37 CZD 101 CZD H38 H38 H 0 1 N N N 73.219 -4.318 18.885 -4.900 -4.203 0.881 H38 CZD 102 CZD H39 H39 H 0 1 N N N 73.844 -2.339 17.672 -4.934 -6.740 0.590 H39 CZD 103 CZD H40 H40 H 0 1 N N N 72.150 -2.009 17.174 -5.582 -6.462 -1.045 H40 CZD 104 CZD H41 H41 H 0 1 N N N 69.974 -10.065 17.711 -8.879 1.386 -0.390 H41 CZD 105 CZD H42 H42 H 0 1 N N N 71.457 -10.499 16.796 -8.066 1.387 1.193 H42 CZD 106 CZD H43 H43 H 0 1 N N N 70.125 -9.717 14.695 -6.679 2.090 -1.432 H43 CZD 107 CZD H44 H44 H 0 1 N N N 66.231 -8.508 16.222 -3.654 2.816 1.925 H44 CZD 108 CZD H45 H45 H 0 1 N N N 65.285 -10.564 15.240 -3.741 5.265 1.516 H45 CZD 109 CZD H46 H46 H 0 1 N N N 64.180 -9.163 15.030 -2.059 4.689 1.614 H46 CZD 110 CZD H47 H47 H 0 1 N N N 65.163 -9.748 13.645 -2.787 5.048 0.029 H47 CZD 111 CZD H48 H48 H 0 1 N N N 72.161 -2.265 13.400 -3.791 -4.188 -2.749 H48 CZD 112 CZD H49 H49 H 0 1 N N N 72.446 -3.818 12.545 -5.416 -3.587 -2.340 H49 CZD 113 CZD H50 H50 H 0 1 N N N 74.207 -3.420 14.907 -5.184 -6.002 -3.331 H50 CZD 114 CZD H51 H51 H 0 1 N N N 74.432 -2.167 13.639 -4.624 -6.440 -1.700 H51 CZD 115 CZD H52 H52 H 0 1 N N N 75.850 -4.007 13.347 -7.059 -6.628 -2.067 H52 CZD 116 CZD H53 H53 H 0 1 N N N 74.591 -5.043 13.256 -6.659 -5.614 -0.811 H53 CZD 117 CZD H55 H55 H 0 1 N N N 72.846 -0.611 18.972 -3.118 -6.651 -0.885 H55 CZD 118 CZD H56 H56 H 0 1 N N N 71.643 -1.600 19.463 -3.636 -5.234 -1.584 H56 CZD 119 CZD H58 H58 H 0 1 N N N 67.908 -9.897 16.700 -5.592 1.609 1.151 H58 CZD 120 CZD H59 H59 H 0 1 N N N 65.972 -7.322 13.498 -2.173 2.521 -0.678 H59 CZD 121 CZD H60 H60 H 0 1 N N N 69.909 -13.894 14.114 -8.219 6.184 -1.153 H60 CZD 122 CZD H61 H61 H 0 1 N N N 71.585 -13.711 13.494 -9.573 5.510 -0.213 H61 CZD 123 CZD H62 H62 H 0 1 N N N 70.719 -15.156 15.825 -9.563 5.532 -3.320 H62 CZD 124 CZD H63 H63 H 0 1 N N N 71.791 -11.658 14.781 -8.637 3.516 -1.981 H63 CZD 125 CZD H64 H64 H 0 1 N N N 72.364 -15.198 16.837 -11.744 6.127 -2.864 H64 CZD 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 CZD C13 C11 SING N N 1 CZD C12 C11 SING N N 2 CZD C11 C14 SING N N 3 CZD C11 C8 SING N N 4 CZD C9 C8 DOUB Y N 5 CZD C9 C10 SING Y N 6 CZD C8 C7 SING Y N 7 CZD C10 C5 DOUB Y N 8 CZD C7 C6 DOUB Y N 9 CZD C5 C6 SING Y N 10 CZD C5 C4 SING N N 11 CZD N1 C4 SING Y N 12 CZD N1 C1 DOUB Y N 13 CZD C C1 SING N N 14 CZD C4 N DOUB Y N 15 CZD C1 C2 SING Y N 16 CZD N C3 SING Y N 17 CZD C2 C3 DOUB Y N 18 CZD C2 C15 SING N N 19 CZD N10 C46 SING N N 20 CZD C45 C46 SING N N 21 CZD C45 O6 SING N N 22 CZD O C15 DOUB N N 23 CZD O3 C38 DOUB N N 24 CZD C23 C24 DOUB Y N 25 CZD C23 C22 SING Y N 26 CZD C15 N2 SING N N 27 CZD C24 C25 SING Y N 28 CZD O1 C19 DOUB N N 29 CZD C21 C22 SING N N 30 CZD C21 N4 SING N N 31 CZD C21 C40 SING N N 32 CZD C43 N8 SING N N 33 CZD C43 C44 SING N N 34 CZD C22 C27 DOUB Y N 35 CZD N2 C16 SING N N 36 CZD C25 O6 SING N N 37 CZD C25 C26 DOUB Y N 38 CZD N7 C39 SING N N 39 CZD N7 C40 SING N N 40 CZD C19 N4 SING N N 41 CZD C19 C16 SING N N 42 CZD C41 C39 SING N N 43 CZD C38 C39 SING N N 44 CZD C38 N6 SING N N 45 CZD N8 C42 SING N N 46 CZD N4 C20 SING N N 47 CZD C27 C26 SING Y N 48 CZD C40 O4 DOUB N N 49 CZD C26 C28 SING N N 50 CZD C16 C17 SING N N 51 CZD C42 C37 SING N N 52 CZD C42 O5 DOUB N N 53 CZD C44 N9 DOUB N N 54 CZD C37 N6 SING N N 55 CZD C37 C36 SING N N 56 CZD C29 C28 SING Y N 57 CZD C29 C30 DOUB Y N 58 CZD C28 C33 DOUB Y N 59 CZD C17 C18 SING N N 60 CZD C36 C30 SING N N 61 CZD C30 C31 SING Y N 62 CZD C33 O2 SING N N 63 CZD C33 C32 SING Y N 64 CZD O2 C34 SING N N 65 CZD C31 C32 DOUB Y N 66 CZD C18 N3 SING N N 67 CZD C35 C34 SING N N 68 CZD C35 N5 SING N N 69 CZD C14 H1 SING N N 70 CZD C14 H2 SING N N 71 CZD C14 H3 SING N N 72 CZD C6 H4 SING N N 73 CZD C7 H5 SING N N 74 CZD C9 H6 SING N N 75 CZD C10 H7 SING N N 76 CZD C12 H8 SING N N 77 CZD C12 H9 SING N N 78 CZD C12 H10 SING N N 79 CZD C13 H11 SING N N 80 CZD C13 H12 SING N N 81 CZD C13 H13 SING N N 82 CZD N2 H14 SING N N 83 CZD C3 H15 SING N N 84 CZD N3 H16 SING N N 85 CZD N3 H17 SING N N 86 CZD C H19 SING N N 87 CZD C H20 SING N N 88 CZD C H21 SING N N 89 CZD C16 H22 SING N N 90 CZD C17 H23 SING N N 91 CZD C17 H24 SING N N 92 CZD C18 H25 SING N N 93 CZD C18 H26 SING N N 94 CZD C20 H27 SING N N 95 CZD C20 H28 SING N N 96 CZD C20 H29 SING N N 97 CZD C21 H30 SING N N 98 CZD C23 H31 SING N N 99 CZD C24 H32 SING N N 100 CZD C27 H33 SING N N 101 CZD C29 H34 SING N N 102 CZD C31 H35 SING N N 103 CZD C32 H36 SING N N 104 CZD C34 H37 SING N N 105 CZD C34 H38 SING N N 106 CZD C35 H39 SING N N 107 CZD C35 H40 SING N N 108 CZD C36 H41 SING N N 109 CZD C36 H42 SING N N 110 CZD C37 H43 SING N N 111 CZD C39 H44 SING N N 112 CZD C41 H45 SING N N 113 CZD C41 H46 SING N N 114 CZD C41 H47 SING N N 115 CZD C45 H48 SING N N 116 CZD C45 H49 SING N N 117 CZD C46 H50 SING N N 118 CZD C46 H51 SING N N 119 CZD N10 H52 SING N N 120 CZD N10 H53 SING N N 121 CZD N5 H55 SING N N 122 CZD N5 H56 SING N N 123 CZD N6 H58 SING N N 124 CZD N7 H59 SING N N 125 CZD C43 H60 SING N N 126 CZD C43 H61 SING N N 127 CZD C44 H62 SING N N 128 CZD N8 H63 SING N N 129 CZD N9 H64 SING N N 130 # 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 CZD SMILES ACDLabs 12.01 "c1(ncc(c(n1)C)C(NC(CCN)C(N(C)C4c2cc(c(cc2)OCCN)c3c(ccc(c3)CC(NC(C(C)NC4=O)=O)C(=O)NC\C=N)OCCN)=O)=O)c5ccc(C(C)(C)C)cc5" CZD InChI InChI 1.03 ;InChI=1S/C47H61N11O7/c1-27-35(26-53-41(54-27)30-8-11-32(12-9-30)47(3,4)5)43(60)56-36(15-16-48)46(63)58(6)40-31-10-14-39(65-22-19-51)34(25-31)33-23-29(7-13-38(33)64-21-18-50)24-37(44(61)52-20-17-49)57-42(59)28(2)55-45(40)62/h7-14,17,23,25-26,28,36-37,40,49H,15-16,18-22,24,48,50-51H2,1-6H3,(H,52,61)(H,55,62)(H,56,60)(H,57,59)/b49-17-/t28-,36-,37-,40-/m0/s1 ; CZD InChIKey InChI 1.03 SJYWASAPFZIDQL-UAKBWTGGSA-N CZD SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2cnc(nc2C)c3ccc(cc3)C(C)(C)C)c4ccc(OCCN)c(c4)c5cc(C[C@H](NC1=O)C(=O)NCC=N)ccc5OCCN" CZD SMILES CACTVS 3.385 "C[CH]1NC(=O)[CH](N(C)C(=O)[CH](CCN)NC(=O)c2cnc(nc2C)c3ccc(cc3)C(C)(C)C)c4ccc(OCCN)c(c4)c5cc(C[CH](NC1=O)C(=O)NCC=N)ccc5OCCN" CZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\CNC(=O)[C@@H]1Cc2ccc(c(c2)-c3cc(ccc3OCCN)[C@@H](C(=O)N[C@H](C(=O)N1)C)N(C)C(=O)[C@H](CCN)NC(=O)c4cnc(nc4C)c5ccc(cc5)C(C)(C)C)OCCN" CZD SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cnc(n1)c2ccc(cc2)C(C)(C)C)C(=O)NC(CCN)C(=O)N(C)C3c4ccc(c(c4)-c5cc(ccc5OCCN)CC(NC(=O)C(NC3=O)C)C(=O)NCC=N)OCCN" # 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 CZD "SYSTEMATIC NAME" ACDLabs 12.01 ;(8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide ; CZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(8~{S},11~{S},14~{S})-14-[[(2~{S})-4-azanyl-2-[[2-(4-~{tert}-butylphenyl)-4-methyl-pyrimidin-5-yl]carbonylamino]butanoyl]-methyl-amino]-3,18-bis(2-azanylethoxy)-~{N}-(2-azanylideneethyl)-11-methyl-10,13-bis(oxidanylidene)-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-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 CZD "Create component" 2017-10-06 RCSB CZD "Initial release" 2018-10-10 RCSB #