data_JB9 # _chem_comp.id JB9 _chem_comp.name "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H45 N7 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms JB97 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 691.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JB9 _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 5MWT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JB9 C4 C1 C 0 1 N N S -1.806 31.043 17.577 4.894 -0.090 0.114 C4 JB9 1 JB9 C5 C2 C 0 1 N N R -3.089 31.469 18.274 5.202 -1.574 0.327 C5 JB9 2 JB9 C6 C3 C 0 1 N N N -3.451 30.453 19.359 4.194 -2.422 -0.451 C6 JB9 3 JB9 C7 C4 C 0 1 N N N -0.086 35.399 16.389 9.558 1.349 0.531 C7 JB9 4 JB9 C8 C5 C 0 1 N N N 0.081 36.403 15.246 10.604 2.116 1.299 C8 JB9 5 JB9 N2 N1 N 0 1 N N N -1.013 34.452 16.186 8.352 1.115 1.084 N2 JB9 6 JB9 C3 C6 C 0 1 N N R -1.463 32.075 16.521 5.943 0.752 0.846 C3 JB9 7 JB9 C1 C7 C 0 1 N N R -2.599 33.773 17.928 7.550 -1.133 0.543 C1 JB9 8 JB9 C2 C8 C 0 1 N N R -1.306 33.424 17.195 7.336 0.369 0.338 C2 JB9 9 JB9 CAL C9 C 0 1 N N N -2.812 36.138 17.825 9.173 -2.873 0.260 CAL JB9 10 JB9 CAM C10 C 0 1 N N N -1.921 37.330 18.186 10.530 -3.158 -0.331 CAM JB9 11 JB9 CAN C11 C 0 1 N N N -2.483 38.702 17.811 11.417 -3.830 0.359 CAN JB9 12 JB9 CAO C12 C 0 1 N N S -0.885 26.271 17.620 0.140 0.614 -0.784 CAO JB9 13 JB9 CAP C13 C 0 1 N N S 0.598 26.579 17.556 0.470 1.874 -1.592 CAP JB9 14 JB9 CAQ C14 C 0 1 N N R 0.853 27.913 18.244 1.874 1.736 -2.186 CAQ JB9 15 JB9 CAS C15 C 0 1 N N S -1.303 28.719 17.639 2.586 0.336 -0.373 CAS JB9 16 JB9 CAT C16 C 0 1 N N R -1.640 27.401 16.962 1.210 0.417 0.294 CAT JB9 17 JB9 CAW C17 C 0 1 N N N 2.348 28.235 18.190 2.235 3.015 -2.944 CAW JB9 18 JB9 CAZ C18 C 0 1 N N N -1.009 23.899 17.719 -1.843 -0.466 0.021 CAZ JB9 19 JB9 CBA C19 C 0 1 Y N N -1.131 22.657 16.833 -3.172 -0.191 0.675 CBA JB9 20 JB9 CBB C20 C 0 1 Y N N -2.217 22.266 16.191 -3.659 1.017 1.042 CBB JB9 21 JB9 CBF C21 C 0 1 N N N -2.681 20.308 14.697 -5.784 1.798 2.127 CBF JB9 22 JB9 CBG C22 C 0 1 Y N N -2.453 20.576 13.347 -7.126 1.684 1.451 CBG JB9 23 JB9 CBH C23 C 0 1 Y N N -3.233 19.942 12.387 -8.097 0.862 1.983 CBH JB9 24 JB9 CBI C24 C 0 1 Y N N -3.023 20.192 11.036 -9.339 0.757 1.355 CBI JB9 25 JB9 CBJ C25 C 0 1 Y N N -2.028 21.079 10.640 -9.590 1.486 0.192 CBJ JB9 26 JB9 CBK C26 C 0 1 Y N N -1.246 21.713 11.599 -8.610 2.304 -0.330 CBK JB9 27 JB9 CBL C27 C 0 1 Y N N -1.458 21.463 12.951 -7.383 2.408 0.300 CBL JB9 28 JB9 CBM C28 C 0 1 N N N -3.832 19.533 10.060 -10.385 -0.122 1.920 CBM JB9 29 JB9 CBN C29 C 0 1 N N N -4.526 18.968 9.230 -11.173 -0.818 1.113 CBN JB9 30 JB9 CBO C30 C 0 1 N N N -5.364 18.286 8.235 -10.892 -0.854 -0.367 CBO JB9 31 JB9 CBQ C31 C 0 1 N N N -3.828 16.817 6.946 -11.686 -2.693 -1.687 CBQ JB9 32 JB9 NBC N2 N 0 1 Y N N -1.828 21.158 15.565 -4.876 0.783 1.586 NBC JB9 33 JB9 NBD N3 N 0 1 Y N N -0.614 20.935 15.838 -5.100 -0.484 1.545 NBD JB9 34 JB9 NBE N4 N 0 1 Y N N -0.160 21.794 16.577 -4.105 -1.092 1.003 NBE JB9 35 JB9 NBP N5 N 0 1 N N N -4.553 17.939 7.058 -10.823 -2.246 -0.818 NBP JB9 36 JB9 NBR N6 N 0 1 N N N -3.811 15.926 7.947 -12.580 -1.830 -2.275 NBR JB9 37 JB9 NBS N7 N 0 1 N N N -3.120 16.585 5.832 -11.702 -4.028 -2.014 NBS JB9 38 JB9 O1 O1 O 0 1 N N N -2.444 35.017 18.635 8.825 -1.508 0.020 O1 JB9 39 JB9 O3 O2 O 0 1 N N N -0.235 31.714 15.867 5.706 2.138 0.592 O3 JB9 40 JB9 O4 O3 O 0 1 N N N -2.001 29.768 16.950 3.595 0.208 0.630 O4 JB9 41 JB9 O5 O4 O 0 1 N N N -2.906 32.753 18.893 6.523 -1.857 -0.139 O5 JB9 42 JB9 O6 O5 O 0 1 N N N -2.513 30.555 20.433 4.405 -3.804 -0.155 O6 JB9 43 JB9 O7 O6 O 0 1 N N N 0.597 35.481 17.409 9.802 0.942 -0.586 O7 JB9 44 JB9 OAR O7 O 0 1 N N N 0.116 28.955 17.575 2.816 1.524 -1.133 OAR JB9 45 JB9 OAU O8 O 0 1 N N N -3.051 27.152 17.068 0.952 -0.794 1.007 OAU JB9 46 JB9 OAV O9 O 0 1 N N N 1.014 26.667 16.186 0.424 3.016 -0.734 OAV JB9 47 JB9 OAX O10 O 0 1 N N N 2.598 29.469 18.873 3.495 2.843 -3.596 OAX JB9 48 JB9 OAY O11 O 0 1 N N N -1.168 25.061 16.903 -1.141 0.764 -0.167 OAY JB9 49 JB9 H1 H1 H 0 1 N N N -0.991 30.990 18.314 4.923 0.139 -0.952 H1 JB9 50 JB9 H2 H2 H 0 1 N N N -3.904 31.513 17.536 5.133 -1.810 1.389 H2 JB9 51 JB9 H3 H3 H 0 1 N N N -4.464 30.661 19.734 3.182 -2.138 -0.163 H3 JB9 52 JB9 H4 H4 H 0 1 N N N -3.418 29.438 18.937 4.327 -2.255 -1.520 H4 JB9 53 JB9 H5 H5 H 0 1 N N N 0.861 37.133 15.509 11.506 2.205 0.694 H5 JB9 54 JB9 H6 H6 H 0 1 N N N 0.373 35.870 14.329 10.224 3.111 1.534 H6 JB9 55 JB9 H7 H7 H 0 1 N N N -0.871 36.928 15.077 10.836 1.587 2.223 H7 JB9 56 JB9 H8 H8 H 0 1 N N N -1.519 34.445 15.324 8.156 1.440 1.977 H8 JB9 57 JB9 H9 H9 H 0 1 N N N -2.283 32.130 15.789 5.880 0.561 1.918 H9 JB9 58 JB9 H10 H10 H 0 1 N N N -3.413 33.855 17.193 7.511 -1.364 1.608 H10 JB9 59 JB9 H11 H11 H 0 1 N N N -0.483 33.371 17.923 7.415 0.608 -0.723 H11 JB9 60 JB9 H12 H12 H 0 1 N N N -3.865 36.396 18.010 8.431 -3.524 -0.202 H12 JB9 61 JB9 H13 H13 H 0 1 N N N -2.677 35.885 16.763 9.199 -3.058 1.334 H13 JB9 62 JB9 H14 H14 H 0 1 N N N -0.964 37.210 18.671 10.770 -2.807 -1.324 H14 JB9 63 JB9 H16 H16 H 0 1 N N N -1.918 39.596 18.031 11.177 -4.181 1.352 H16 JB9 64 JB9 H17 H17 H 0 1 N N N -3.445 38.777 17.327 12.390 -4.034 -0.065 H17 JB9 65 JB9 H19 H19 H 0 1 N N N -1.197 26.182 18.671 0.126 -0.251 -1.447 H19 JB9 66 JB9 H20 H20 H 0 1 N N N 1.157 25.789 18.078 -0.256 1.991 -2.396 H20 JB9 67 JB9 H21 H21 H 0 1 N N N 0.540 27.841 19.296 1.897 0.888 -2.871 H21 JB9 68 JB9 H22 H22 H 0 1 N N N -1.630 28.674 18.688 2.618 -0.530 -1.034 H22 JB9 69 JB9 H23 H23 H 0 1 N N N -1.347 27.459 15.903 1.189 1.259 0.986 H23 JB9 70 JB9 H24 H24 H 0 1 N N N 2.915 27.427 18.675 1.467 3.225 -3.688 H24 JB9 71 JB9 H25 H25 H 0 1 N N N 2.665 28.326 17.141 2.299 3.847 -2.243 H25 JB9 72 JB9 H26 H26 H 0 1 N N N -1.791 23.880 18.493 -1.254 -1.127 0.658 H26 JB9 73 JB9 H27 H27 H 0 1 N N N -0.019 23.916 18.198 -2.005 -0.943 -0.946 H27 JB9 74 JB9 H28 H28 H 0 1 N N N -3.190 22.734 16.177 -3.174 1.975 0.925 H28 JB9 75 JB9 H29 H29 H 0 1 N N N -3.738 20.506 14.928 -5.369 2.790 1.946 H29 JB9 76 JB9 H30 H30 H 0 1 N N N -2.454 19.250 14.896 -5.904 1.644 3.199 H30 JB9 77 JB9 H31 H31 H 0 1 N N N -4.006 19.252 12.692 -7.897 0.301 2.884 H31 JB9 78 JB9 H32 H32 H 0 1 N N N -1.863 21.275 9.591 -10.549 1.409 -0.299 H32 JB9 79 JB9 H33 H33 H 0 1 N N N -0.472 22.401 11.294 -8.802 2.869 -1.231 H33 JB9 80 JB9 H34 H34 H 0 1 N N N -0.850 21.958 13.693 -6.619 3.050 -0.113 H34 JB9 81 JB9 H35 H35 H 0 1 N N N -6.185 18.952 7.930 -11.691 -0.338 -0.901 H35 JB9 82 JB9 H36 H36 H 0 1 N N N -5.781 17.368 8.675 -9.942 -0.359 -0.569 H36 JB9 83 JB9 H38 H38 H 0 1 N N N -4.339 16.098 8.778 -12.502 -0.875 -2.125 H38 JB9 84 JB9 H39 H39 H 0 1 N N N -3.270 15.089 7.863 -13.288 -2.176 -2.840 H39 JB9 85 JB9 H40 H40 H 0 1 N N N -2.580 15.748 5.748 -11.072 -4.637 -1.599 H40 JB9 86 JB9 H41 H41 H 0 1 N N N -0.337 30.869 15.446 6.338 2.731 1.021 H41 JB9 87 JB9 H42 H42 H 0 1 N N N -2.735 29.925 21.109 3.799 -4.401 -0.614 H42 JB9 88 JB9 H43 H43 H 0 1 N N N -3.530 27.861 16.655 1.593 -0.983 1.706 H43 JB9 89 JB9 H44 H44 H 0 1 N N N 1.943 26.860 16.149 0.623 3.851 -1.181 H44 JB9 90 JB9 H45 H45 H 0 1 N N N 3.526 29.668 18.839 3.787 3.616 -4.097 H45 JB9 91 JB9 H46 H46 H 0 1 N N N -3.229 19.957 9.271 -10.507 -0.197 2.991 H46 JB9 92 JB9 H47 H47 H 0 1 N N N -3.934 19.401 8.437 -12.015 -1.360 1.516 H47 JB9 93 JB9 H37 H37 H 0 1 N N N -3.132 17.249 5.085 -12.344 -4.361 -2.661 H37 JB9 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 JB9 NBS CBQ SING N N 1 JB9 CBQ NBP DOUB N N 2 JB9 CBQ NBR SING N N 3 JB9 NBP CBO SING N N 4 JB9 CBO CBN SING N N 5 JB9 CBN CBM DOUB N Z 6 JB9 CBM CBI SING N N 7 JB9 CBJ CBI DOUB Y N 8 JB9 CBJ CBK SING Y N 9 JB9 CBI CBH SING Y N 10 JB9 CBK CBL DOUB Y N 11 JB9 CBH CBG DOUB Y N 12 JB9 CBL CBG SING Y N 13 JB9 CBG CBF SING N N 14 JB9 CBF NBC SING N N 15 JB9 C8 C7 SING N N 16 JB9 NBC NBD SING Y N 17 JB9 NBC CBB SING Y N 18 JB9 NBD NBE DOUB Y N 19 JB9 O3 C3 SING N N 20 JB9 N2 C7 SING N N 21 JB9 N2 C2 SING N N 22 JB9 OAV CAP SING N N 23 JB9 CBB CBA DOUB Y N 24 JB9 C7 O7 DOUB N N 25 JB9 C3 C2 SING N N 26 JB9 C3 C4 SING N N 27 JB9 NBE CBA SING Y N 28 JB9 CBA CAZ SING N N 29 JB9 OAY CAO SING N N 30 JB9 OAY CAZ SING N N 31 JB9 O4 C4 SING N N 32 JB9 O4 CAS SING N N 33 JB9 CAT OAU SING N N 34 JB9 CAT CAO SING N N 35 JB9 CAT CAS SING N N 36 JB9 C2 C1 SING N N 37 JB9 CAP CAO SING N N 38 JB9 CAP CAQ SING N N 39 JB9 OAR CAS SING N N 40 JB9 OAR CAQ SING N N 41 JB9 C4 C5 SING N N 42 JB9 CAN CAM DOUB N N 43 JB9 CAL CAM SING N N 44 JB9 CAL O1 SING N N 45 JB9 C1 O1 SING N N 46 JB9 C1 O5 SING N N 47 JB9 CAW CAQ SING N N 48 JB9 CAW OAX SING N N 49 JB9 C5 O5 SING N N 50 JB9 C5 C6 SING N N 51 JB9 C6 O6 SING N N 52 JB9 C4 H1 SING N N 53 JB9 C5 H2 SING N N 54 JB9 C6 H3 SING N N 55 JB9 C6 H4 SING N N 56 JB9 C8 H5 SING N N 57 JB9 C8 H6 SING N N 58 JB9 C8 H7 SING N N 59 JB9 N2 H8 SING N N 60 JB9 C3 H9 SING N N 61 JB9 C1 H10 SING N N 62 JB9 C2 H11 SING N N 63 JB9 CAL H12 SING N N 64 JB9 CAL H13 SING N N 65 JB9 CAM H14 SING N N 66 JB9 CAN H16 SING N N 67 JB9 CAN H17 SING N N 68 JB9 CAO H19 SING N N 69 JB9 CAP H20 SING N N 70 JB9 CAQ H21 SING N N 71 JB9 CAS H22 SING N N 72 JB9 CAT H23 SING N N 73 JB9 CAW H24 SING N N 74 JB9 CAW H25 SING N N 75 JB9 CAZ H26 SING N N 76 JB9 CAZ H27 SING N N 77 JB9 CBB H28 SING N N 78 JB9 CBF H29 SING N N 79 JB9 CBF H30 SING N N 80 JB9 CBH H31 SING N N 81 JB9 CBJ H32 SING N N 82 JB9 CBK H33 SING N N 83 JB9 CBL H34 SING N N 84 JB9 CBO H35 SING N N 85 JB9 CBO H36 SING N N 86 JB9 NBR H38 SING N N 87 JB9 NBR H39 SING N N 88 JB9 NBS H40 SING N N 89 JB9 O3 H41 SING N N 90 JB9 O6 H42 SING N N 91 JB9 OAU H43 SING N N 92 JB9 OAV H44 SING N N 93 JB9 OAX H45 SING N N 94 JB9 CBM H46 SING N N 95 JB9 CBN H47 SING N N 96 JB9 NBS H37 SING N N 97 # # 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 JB9 InChI InChI 1.03 "InChI=1S/C31H45N7O11/c1-3-10-45-29-23(35-17(2)41)25(43)27(22(15-40)48-29)49-30-26(44)28(24(42)21(14-39)47-30)46-16-20-13-38(37-36-20)12-19-7-4-6-18(11-19)8-5-9-34-31(32)33/h3-8,11,13,21-30,39-40,42-44H,1,9-10,12,14-16H2,2H3,(H,35,41)(H4,32,33,34)/b8-5-/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1" JB9 InChIKey InChI 1.03 WAFWFCVAGPTDEW-ORJNFUHYSA-N JB9 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc(\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C" JB9 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(C=CCN=C(N)N)c4)nn3)[CH]2O)[CH](CO)O[CH]1OCC=C" JB9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)/C=C\CN=C(N)N)O)O" JB9 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)C=CCN=C(N)N)O)O" # _pdbx_chem_comp_identifier.comp_id JB9 _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 "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]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 JB9 "Create component" 2017-01-19 EBI JB9 "Initial release" 2018-02-14 RCSB JB9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JB9 _pdbx_chem_comp_synonyms.name JB97 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##