data_EZ8 # _chem_comp.id EZ8 _chem_comp.name "[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H48 Cl N6 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-05-10 _chem_comp.pdbx_modified_date 2019-09-06 _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 748.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZ8 _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 6GHV _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 EZ8 C4 C1 C 0 1 N N S 11.482 -6.710 15.963 1.876 -3.881 -0.030 C4 EZ8 1 EZ8 C5 C2 C 0 1 N N R 12.563 -7.787 15.836 1.473 -2.715 0.876 C5 EZ8 2 EZ8 C6 C3 C 0 1 N N N 13.220 -7.891 17.157 1.965 -2.981 2.300 C6 EZ8 3 EZ8 N2 N1 N 0 1 Y N N 9.219 -8.559 15.604 3.517 -2.379 -1.925 N2 EZ8 4 EZ8 C3 C4 C 0 1 N N R 10.588 -6.752 14.722 1.434 -3.580 -1.465 C3 EZ8 5 EZ8 CAP C5 C 0 1 Y N N 8.674 -14.311 9.107 4.074 5.041 0.643 CAP EZ8 6 EZ8 CAL C6 C 0 1 Y N N 8.310 -15.457 9.809 5.338 5.293 0.142 CAL EZ8 7 EZ8 CBM C7 C 0 1 Y N N 9.235 -16.392 10.206 6.238 4.256 -0.017 CBM EZ8 8 EZ8 CAV C8 C 0 1 N N N 8.780 -17.491 10.927 7.615 4.530 -0.563 CAV EZ8 9 EZ8 OAE O1 O 0 1 N N N 9.327 -18.696 10.414 8.506 4.820 0.516 OAE EZ8 10 EZ8 CAM C9 C 0 1 Y N N 10.577 -16.152 9.906 5.874 2.967 0.325 CAM EZ8 11 EZ8 CAQ C10 C 0 1 Y N N 10.957 -15.000 9.195 4.610 2.714 0.825 CAQ EZ8 12 EZ8 CBO C11 C 0 1 Y N N 10.009 -14.048 8.804 3.712 3.753 0.989 CBO EZ8 13 EZ8 CAZ C12 C 0 1 N N N 10.331 -12.890 8.114 2.335 3.478 1.535 CAZ EZ8 14 EZ8 NBF N2 N 0 1 N N N 11.014 -11.937 9.031 1.423 3.175 0.429 NBF EZ8 15 EZ8 CBK C13 C 0 1 N N N 10.430 -10.921 9.736 0.129 2.895 0.680 CBK EZ8 16 EZ8 OAC O2 O 0 1 N N N 9.213 -10.667 9.703 -0.281 2.894 1.821 OAC EZ8 17 EZ8 CBW C14 C 0 1 N N S 11.398 -10.073 10.601 -0.809 2.583 -0.458 CBW EZ8 18 EZ8 CBB C15 C 0 1 N N N 11.825 -10.843 11.767 -0.304 1.351 -1.211 CBB EZ8 19 EZ8 CBV C16 C 0 1 N N S 12.647 -9.563 9.836 -2.208 2.304 0.096 CBV EZ8 20 EZ8 CBJ C17 C 0 1 N N N 12.197 -8.689 8.666 -3.146 1.992 -1.041 CBJ EZ8 21 EZ8 OAB O3 O 0 1 N N N 11.454 -7.742 8.898 -2.736 1.993 -2.183 OAB EZ8 22 EZ8 NBE N3 N 0 1 N N N 12.707 -8.912 7.420 -4.440 1.712 -0.790 NBE EZ8 23 EZ8 CAY C18 C 0 1 N N N 12.237 -8.092 6.260 -5.352 1.409 -1.896 CAY EZ8 24 EZ8 CBN C19 C 0 1 Y N N 13.079 -7.015 5.886 -6.729 1.134 -1.350 CBN EZ8 25 EZ8 CAN C20 C 0 1 Y N N 13.905 -6.366 6.804 -7.631 2.171 -1.197 CAN EZ8 26 EZ8 CAJ C21 C 0 1 Y N N 14.757 -5.324 6.419 -8.895 1.919 -0.696 CAJ EZ8 27 EZ8 CBL C22 C 0 1 Y N N 14.797 -4.905 5.099 -9.256 0.631 -0.349 CBL EZ8 28 EZ8 CAU C23 C 0 1 N N N 15.685 -3.880 4.725 -10.634 0.356 0.198 CAU EZ8 29 EZ8 OAD O4 O 0 1 N N N 14.949 -2.706 4.453 -11.524 0.060 -0.880 OAD EZ8 30 EZ8 CAK C24 C 0 1 Y N N 13.974 -5.559 4.158 -8.355 -0.406 -0.503 CAK EZ8 31 EZ8 CAO C25 C 0 1 Y N N 13.127 -6.593 4.551 -7.093 -0.155 -1.009 CAO EZ8 32 EZ8 CBA C26 C 0 1 N N N 13.427 -8.661 10.677 -2.149 1.110 1.051 CBA EZ8 33 EZ8 CBT C27 C 0 1 N N S 13.875 -9.334 11.918 -1.645 -0.122 0.298 CBT EZ8 34 EZ8 OBG O5 O 0 1 N N N 14.917 -10.360 11.664 -1.590 -1.237 1.189 OBG EZ8 35 EZ8 CAX C28 C 0 1 N N N 15.801 -10.428 12.770 -2.796 -2.002 1.238 CAX EZ8 36 EZ8 CAT C29 C 0 1 N N N 16.498 -11.792 12.723 -2.624 -3.163 2.219 CAT EZ8 37 EZ8 CL1 CL1 CL 0 0 N N N 15.346 -13.117 12.262 -2.404 -2.514 3.887 CL1 EZ8 38 EZ8 CBU C30 C 0 1 N N S 12.643 -9.942 12.679 -0.246 0.157 -0.256 CBU EZ8 39 EZ8 O1 O6 O 0 1 N N N 11.837 -8.873 13.152 0.226 -0.993 -0.961 O1 EZ8 40 EZ8 C1 C31 C 0 1 N N S 11.133 -9.132 14.421 1.646 -1.150 -0.933 C1 EZ8 41 EZ8 O5 O7 O 0 1 N N N 11.972 -9.064 15.583 2.061 -1.508 0.387 O5 EZ8 42 EZ8 O6 O8 O 0 1 N N N 14.442 -8.516 16.853 1.490 -1.951 3.169 O6 EZ8 43 EZ8 O4 O9 O 0 1 N N N 12.071 -5.425 16.084 1.243 -5.079 0.424 O4 EZ8 44 EZ8 O3 O10 O 0 1 N N N 9.595 -5.818 14.915 1.872 -4.630 -2.330 O3 EZ8 45 EZ8 C2 C32 C 0 1 N N S 10.007 -8.157 14.524 2.057 -2.254 -1.912 C2 EZ8 46 EZ8 CAR C33 C 0 1 Y N N 8.001 -8.975 15.320 4.336 -2.215 -0.861 CAR EZ8 47 EZ8 NBD N4 N 0 1 Y N N 9.381 -8.644 16.917 4.240 -2.668 -2.950 NBD EZ8 48 EZ8 NBC N5 N 0 1 Y N N 8.272 -9.118 17.455 5.483 -2.697 -2.622 NBC EZ8 49 EZ8 CBP C34 C 0 1 Y N N 7.411 -9.316 16.456 5.593 -2.424 -1.316 CBP EZ8 50 EZ8 CAS C35 C 0 1 N N N 5.986 -9.862 16.498 6.866 -2.357 -0.513 CAS EZ8 51 EZ8 NAA N6 N 1 1 N N N 5.306 -9.362 17.690 7.227 -3.705 -0.054 NAA EZ8 52 EZ8 H1 H1 H 0 1 N N N 10.867 -6.931 16.848 2.958 -4.008 -0.001 H1 EZ8 53 EZ8 H2 H2 H 0 1 N N N 13.287 -7.510 15.056 0.387 -2.616 0.880 H2 EZ8 54 EZ8 H3 H3 H 0 1 N N N 13.383 -6.896 17.597 1.589 -3.946 2.640 H3 EZ8 55 EZ8 H4 H4 H 0 1 N N N 12.623 -8.504 17.848 3.055 -2.992 2.312 H4 EZ8 56 EZ8 H5 H5 H 0 1 N N N 11.197 -6.498 13.842 0.347 -3.506 -1.504 H5 EZ8 57 EZ8 H6 H6 H 0 1 N N N 7.910 -13.615 8.792 3.371 5.851 0.767 H6 EZ8 58 EZ8 H7 H7 H 0 1 N N N 7.269 -15.616 10.049 5.622 6.300 -0.125 H7 EZ8 59 EZ8 H8 H8 H 0 1 N N N 9.079 -17.380 11.980 7.973 3.654 -1.104 H8 EZ8 60 EZ8 H9 H9 H 0 1 N N N 7.683 -17.536 10.860 7.574 5.384 -1.240 H9 EZ8 61 EZ8 H10 H10 H 0 1 N N N 9.003 -19.432 10.920 9.413 5.007 0.237 H10 EZ8 62 EZ8 H11 H11 H 0 1 N N N 11.330 -16.858 10.223 6.577 2.156 0.201 H11 EZ8 63 EZ8 H12 H12 H 0 1 N N N 11.997 -14.848 8.947 4.326 1.707 1.092 H12 EZ8 64 EZ8 H13 H13 H 0 1 N N N 11.001 -13.137 7.277 2.376 2.627 2.215 H13 EZ8 65 EZ8 H14 H14 H 0 1 N N N 9.412 -12.428 7.724 1.975 4.356 2.072 H14 EZ8 66 EZ8 H15 H15 H 0 1 N N N 12.001 -12.051 9.143 1.751 3.175 -0.484 H15 EZ8 67 EZ8 H16 H16 H 0 1 N N N 10.842 -9.190 10.949 -0.851 3.434 -1.138 H16 EZ8 68 EZ8 H17 H17 H 0 1 N N N 10.942 -11.213 12.309 -0.983 1.125 -2.034 H17 EZ8 69 EZ8 H18 H18 H 0 1 N N N 12.440 -11.695 11.442 0.692 1.550 -1.606 H18 EZ8 70 EZ8 H19 H19 H 0 1 N N N 13.250 -10.411 9.479 -2.568 3.182 0.633 H19 EZ8 71 EZ8 H20 H20 H 0 1 N N N 13.395 -9.624 7.282 -4.768 1.712 0.123 H20 EZ8 72 EZ8 H21 H21 H 0 1 N N N 11.251 -7.677 6.517 -5.393 2.260 -2.576 H21 EZ8 73 EZ8 H22 H22 H 0 1 N N N 12.138 -8.760 5.392 -4.992 0.531 -2.433 H22 EZ8 74 EZ8 H23 H23 H 0 1 N N N 13.887 -6.675 7.839 -7.348 3.177 -1.467 H23 EZ8 75 EZ8 H24 H24 H 0 1 N N N 15.386 -4.845 7.154 -9.599 2.729 -0.575 H24 EZ8 76 EZ8 H25 H25 H 0 1 N N N 16.240 -4.184 3.825 -10.592 -0.494 0.878 H25 EZ8 77 EZ8 H26 H26 H 0 1 N N N 16.393 -3.689 5.545 -10.993 1.234 0.735 H26 EZ8 78 EZ8 H27 H27 H 0 1 N N N 15.544 -2.010 4.200 -12.431 -0.127 -0.601 H27 EZ8 79 EZ8 H28 H28 H 0 1 N N N 14.001 -5.255 3.122 -8.639 -1.413 -0.237 H28 EZ8 80 EZ8 H29 H29 H 0 1 N N N 12.499 -7.076 3.817 -6.389 -0.965 -1.130 H29 EZ8 81 EZ8 H30 H30 H 0 1 N N N 14.310 -8.321 10.115 -1.471 1.336 1.874 H30 EZ8 82 EZ8 H31 H31 H 0 1 N N N 12.806 -7.793 10.944 -3.146 0.911 1.446 H31 EZ8 83 EZ8 H32 H32 H 0 1 N N N 14.310 -8.569 12.578 -2.323 -0.347 -0.525 H32 EZ8 84 EZ8 H33 H33 H 0 1 N N N 16.548 -9.623 12.704 -3.617 -1.365 1.569 H33 EZ8 85 EZ8 H34 H34 H 0 1 N N N 15.236 -10.328 13.708 -3.018 -2.394 0.246 H34 EZ8 86 EZ8 H35 H35 H 0 1 N N N 16.917 -12.013 13.716 -3.511 -3.797 2.191 H35 EZ8 87 EZ8 H36 H36 H 0 1 N N N 17.311 -11.752 11.983 -1.749 -3.749 1.939 H36 EZ8 88 EZ8 H37 H37 H 0 1 N N N 13.019 -10.538 13.523 0.432 0.383 0.566 H37 EZ8 89 EZ8 H38 H38 H 0 1 N N N 10.697 -10.140 14.366 2.121 -0.213 -1.222 H38 EZ8 90 EZ8 H39 H39 H 0 1 N N N 14.947 -8.630 17.650 1.764 -2.056 4.090 H39 EZ8 91 EZ8 H40 H40 H 0 1 N N N 12.625 -5.402 16.855 1.477 -5.330 1.328 H40 EZ8 92 EZ8 H41 H41 H 0 1 N N N 9.985 -4.960 15.034 1.521 -5.501 -2.101 H41 EZ8 93 EZ8 H42 H42 H 0 1 N N N 9.425 -8.172 13.590 1.703 -2.005 -2.912 H42 EZ8 94 EZ8 H43 H43 H 0 1 N N N 7.562 -9.028 14.335 4.045 -1.966 0.149 H43 EZ8 95 EZ8 H44 H44 H 0 1 N N N 5.441 -9.534 15.601 7.668 -1.958 -1.135 H44 EZ8 96 EZ8 H45 H45 H 0 1 N N N 6.016 -10.961 16.527 6.718 -1.707 0.349 H45 EZ8 97 EZ8 H46 H46 H 0 1 N N N 4.373 -9.720 17.717 8.080 -3.659 0.484 H46 EZ8 98 EZ8 H47 H47 H 0 1 N N N 5.801 -9.661 18.506 6.486 -4.074 0.522 H47 EZ8 99 EZ8 H48 H48 H 0 1 N N N 5.279 -8.363 17.664 7.365 -4.306 -0.852 H48 EZ8 100 # # 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 EZ8 CAK CAO DOUB Y N 1 EZ8 CAK CBL SING Y N 2 EZ8 OAD CAU SING N N 3 EZ8 CAO CBN SING Y N 4 EZ8 CAU CBL SING N N 5 EZ8 CBL CAJ DOUB Y N 6 EZ8 CBN CAY SING N N 7 EZ8 CBN CAN DOUB Y N 8 EZ8 CAY NBE SING N N 9 EZ8 CAJ CAN SING Y N 10 EZ8 NBE CBJ SING N N 11 EZ8 CAZ CBO SING N N 12 EZ8 CAZ NBF SING N N 13 EZ8 CBJ OAB DOUB N N 14 EZ8 CBJ CBV SING N N 15 EZ8 CBO CAP DOUB Y N 16 EZ8 CBO CAQ SING Y N 17 EZ8 NBF CBK SING N N 18 EZ8 CAP CAL SING Y N 19 EZ8 CAQ CAM DOUB Y N 20 EZ8 OAC CBK DOUB N N 21 EZ8 CBK CBW SING N N 22 EZ8 CAL CBM DOUB Y N 23 EZ8 CBV CBW SING N N 24 EZ8 CBV CBA SING N N 25 EZ8 CAM CBM SING Y N 26 EZ8 CBM CAV SING N N 27 EZ8 OAE CAV SING N N 28 EZ8 CBW CBB SING N N 29 EZ8 CBA CBT SING N N 30 EZ8 OBG CBT SING N N 31 EZ8 OBG CAX SING N N 32 EZ8 CBB CBU SING N N 33 EZ8 CBT CBU SING N N 34 EZ8 CL1 CAT SING N N 35 EZ8 CBU O1 SING N N 36 EZ8 CAT CAX SING N N 37 EZ8 O1 C1 SING N N 38 EZ8 C1 C2 SING N N 39 EZ8 C1 O5 SING N N 40 EZ8 C2 C3 SING N N 41 EZ8 C2 N2 SING N N 42 EZ8 C3 O3 SING N N 43 EZ8 C3 C4 SING N N 44 EZ8 CAR N2 SING Y N 45 EZ8 CAR CBP DOUB Y N 46 EZ8 O5 C5 SING N N 47 EZ8 N2 NBD SING Y N 48 EZ8 C5 C4 SING N N 49 EZ8 C5 C6 SING N N 50 EZ8 C4 O4 SING N N 51 EZ8 CBP CAS SING N N 52 EZ8 CBP NBC SING Y N 53 EZ8 CAS NAA SING N N 54 EZ8 O6 C6 SING N N 55 EZ8 NBD NBC DOUB Y N 56 EZ8 C4 H1 SING N N 57 EZ8 C5 H2 SING N N 58 EZ8 C6 H3 SING N N 59 EZ8 C6 H4 SING N N 60 EZ8 C3 H5 SING N N 61 EZ8 CAP H6 SING N N 62 EZ8 CAL H7 SING N N 63 EZ8 CAV H8 SING N N 64 EZ8 CAV H9 SING N N 65 EZ8 OAE H10 SING N N 66 EZ8 CAM H11 SING N N 67 EZ8 CAQ H12 SING N N 68 EZ8 CAZ H13 SING N N 69 EZ8 CAZ H14 SING N N 70 EZ8 NBF H15 SING N N 71 EZ8 CBW H16 SING N N 72 EZ8 CBB H17 SING N N 73 EZ8 CBB H18 SING N N 74 EZ8 CBV H19 SING N N 75 EZ8 NBE H20 SING N N 76 EZ8 CAY H21 SING N N 77 EZ8 CAY H22 SING N N 78 EZ8 CAN H23 SING N N 79 EZ8 CAJ H24 SING N N 80 EZ8 CAU H25 SING N N 81 EZ8 CAU H26 SING N N 82 EZ8 OAD H27 SING N N 83 EZ8 CAK H28 SING N N 84 EZ8 CAO H29 SING N N 85 EZ8 CBA H30 SING N N 86 EZ8 CBA H31 SING N N 87 EZ8 CBT H32 SING N N 88 EZ8 CAX H33 SING N N 89 EZ8 CAX H34 SING N N 90 EZ8 CAT H35 SING N N 91 EZ8 CAT H36 SING N N 92 EZ8 CBU H37 SING N N 93 EZ8 C1 H38 SING N N 94 EZ8 O6 H39 SING N N 95 EZ8 O4 H40 SING N N 96 EZ8 O3 H41 SING N N 97 EZ8 C2 H42 SING N N 98 EZ8 CAR H43 SING N N 99 EZ8 CAS H44 SING N N 100 EZ8 CAS H45 SING N N 101 EZ8 NAA H46 SING N N 102 EZ8 NAA H47 SING N N 103 EZ8 NAA H48 SING N N 104 # # 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 EZ8 InChI InChI 1.03 "InChI=1S/C35H47ClN6O10/c36-9-10-50-27-11-25(33(48)38-14-20-1-5-22(17-43)6-2-20)26(34(49)39-15-21-3-7-23(18-44)8-4-21)12-28(27)51-35-30(42-16-24(13-37)40-41-42)32(47)31(46)29(19-45)52-35/h1-8,16,25-32,35,43-47H,9-15,17-19,37H2,(H,38,48)(H,39,49)/p+1/t25-,26-,27-,28-,29+,30-,31+,32+,35-/m0/s1" EZ8 InChIKey InChI 1.03 BYGZQFCUFRSCML-RWSQSUCKSA-O EZ8 SMILES_CANONICAL CACTVS 3.385 "[NH3+]Cc1cn(nn1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]3C[C@@H]([C@H](C[C@@H]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5" EZ8 SMILES CACTVS 3.385 "[NH3+]Cc1cn(nn1)[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3C[CH]([CH](C[CH]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5" EZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)[C@H]2C[C@@H]([C@H](C[C@@H]2C(=O)NCc3ccc(cc3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)n5cc(nn5)C[NH3+])OCCCl)CO" EZ8 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)C2CC(C(CC2C(=O)NCc3ccc(cc3)CO)OC4C(C(C(C(O4)CO)O)O)n5cc(nn5)C[NH3+])OCCCl)CO" # _pdbx_chem_comp_identifier.comp_id EZ8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZ8 "Create component" 2018-05-10 RCSB EZ8 "Initial release" 2019-09-11 RCSB ##