data_J3W # _chem_comp.id J3W _chem_comp.name ;methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H53 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-21 _chem_comp.pdbx_modified_date 2019-01-25 _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 731.944 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J3W _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 4CPX _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 J3W CAR C1 C 0 1 Y N N 9.003 25.656 1.976 -6.398 0.816 2.338 CAR J3W 1 J3W CAT C2 C 0 1 Y N N 10.271 25.199 2.314 -5.138 0.270 2.183 CAT J3W 2 J3W CBS C3 C 0 1 Y N N 10.421 23.959 2.920 -4.131 1.012 1.595 CBS J3W 3 J3W CBF C4 C 0 1 N N N 11.656 23.592 3.442 -2.766 0.403 1.392 CBF J3W 4 J3W CAU C5 C 0 1 Y N N 9.299 23.168 3.159 -4.379 2.306 1.177 CAU J3W 5 J3W CAS C6 C 0 1 Y N N 8.035 23.611 2.784 -5.639 2.852 1.332 CAS J3W 6 J3W CBQ C7 C 0 1 Y N N 7.880 24.879 2.236 -6.651 2.105 1.907 CBQ J3W 7 J3W CBB C8 C 0 1 N N N 6.629 25.336 1.830 -8.030 2.693 2.058 CBB J3W 8 J3W CAM C9 C 0 1 N N N 5.624 24.908 2.695 -9.059 1.597 1.946 CAM J3W 9 J3W CAL C10 C 0 1 N N N 5.310 25.588 3.871 -9.217 0.959 0.813 CAL J3W 10 J3W CAZ C11 C 0 1 N N N 6.158 26.549 4.416 -8.372 1.318 -0.381 CAZ J3W 11 J3W NBH N1 N 0 1 N N N 7.127 25.872 5.302 -7.760 0.085 -0.923 NBH J3W 12 J3W C C12 C 0 1 N N N 8.308 26.517 5.680 -6.541 0.235 -1.514 C J3W 13 J3W O O1 O 0 1 N N N 8.560 27.620 5.201 -6.024 1.330 -1.585 O J3W 14 J3W CA C13 C 0 1 N N S 9.269 25.821 6.414 -5.845 -0.977 -2.078 CA J3W 15 J3W CB C14 C 0 1 N N N 9.576 26.603 7.698 -6.465 -2.247 -1.492 CB J3W 16 J3W CG1 C15 C 0 1 N N N 10.540 25.803 8.579 -6.577 -2.106 0.027 CG1 J3W 17 J3W CG2 C16 C 0 1 N N N 8.272 26.848 8.468 -7.857 -2.457 -2.089 CG2 J3W 18 J3W N N2 N 0 1 N N N 10.489 25.664 5.575 -4.408 -0.902 -1.705 N J3W 19 J3W CBP C17 C 0 1 N N N 11.168 24.448 5.515 -4.187 -0.518 -0.410 CBP J3W 20 J3W OAJ O2 O 0 1 N N N 10.668 23.484 6.096 -5.118 -0.285 0.331 OAJ J3W 21 J3W CCA C18 C 0 1 N N R 12.171 24.279 4.543 -2.768 -0.391 0.080 CCA J3W 22 J3W OAK O3 O 0 1 N N N 12.620 25.562 4.101 -2.219 -1.690 0.306 OAK J3W 23 J3W CBD C19 C 0 1 N N N 13.371 23.512 5.115 -1.928 0.346 -0.965 CBD J3W 24 J3W CBA C20 C 0 1 N N N 13.795 24.124 6.456 -0.474 0.413 -0.496 CBA J3W 25 J3W CBC C21 C 0 1 N N N 15.245 23.735 6.765 0.348 1.228 -1.496 CBC J3W 26 J3W NBY N3 N 0 1 N N N 15.362 22.319 7.154 1.763 1.206 -1.101 NBY J3W 27 J3W NBK N4 N 0 1 N N N 15.937 21.725 6.277 2.269 -0.061 -1.163 NBK J3W 28 J3W CBO C22 C 0 1 N N N 15.304 20.697 5.681 2.691 -0.674 -0.040 CBO J3W 29 J3W OAI O4 O 0 1 N N N 14.222 20.259 6.070 2.565 -0.125 1.034 OAI J3W 30 J3W CBX C23 C 0 1 N N S 16.224 19.851 4.781 3.320 -2.041 -0.119 CBX J3W 31 J3W CBZ C24 C 0 1 N N N 15.480 19.179 3.617 2.237 -3.085 -0.399 CBZ J3W 32 J3W CAD C25 C 0 1 N N N 14.612 20.199 2.871 1.615 -2.818 -1.771 CAD J3W 33 J3W CAE C26 C 0 1 N N N 16.514 18.604 2.652 2.860 -4.483 -0.385 CAE J3W 34 J3W CAF C27 C 0 1 N N N 14.605 18.037 4.143 1.154 -2.999 0.678 CAF J3W 35 J3W NBI N5 N 0 1 N N N 16.861 18.806 5.592 3.978 -2.350 1.153 NBI J3W 36 J3W CBM C28 C 0 1 N N N 18.185 18.780 5.767 4.999 -3.229 1.188 CBM J3W 37 J3W OAG O5 O 0 1 N N N 18.900 19.563 5.142 5.373 -3.766 0.164 OAG J3W 38 J3W OBL O6 O 0 1 N N N 18.730 17.915 6.667 5.603 -3.513 2.357 OBL J3W 39 J3W CAA C29 C 0 1 N N N 20.159 17.938 6.559 6.695 -4.469 2.319 CAA J3W 40 J3W CBE C30 C 0 1 N N N 16.087 22.262 8.276 2.554 2.131 -1.925 CBE J3W 41 J3W CXQ C31 C 0 1 Y N N 16.360 20.996 8.797 3.970 2.173 -1.412 CXQ J3W 42 J3W CXV C32 C 0 1 Y N N 17.672 20.544 8.878 4.910 1.288 -1.911 CXV J3W 43 J3W CXW C33 C 0 1 Y N N 17.957 19.307 9.445 6.209 1.322 -1.447 CXW J3W 44 J3W CXP C34 C 0 1 Y N N 15.331 20.195 9.285 4.327 3.100 -0.449 CXP J3W 45 J3W CXR C35 C 0 1 Y N N 15.613 18.936 9.809 5.622 3.144 0.024 CXR J3W 46 J3W CXA C36 C 0 1 Y N N 16.926 18.480 9.873 6.573 2.251 -0.471 CXA J3W 47 J3W CXY C37 C 0 1 Y N N 16.877 15.578 11.875 9.763 2.990 1.276 CXY J3W 48 J3W CXZ C38 C 0 1 Y N N 16.458 16.785 11.433 8.427 3.143 0.969 CXZ J3W 49 J3W CXT C39 C 0 1 Y N N 17.214 17.315 10.458 7.963 2.292 0.032 CXT J3W 50 J3W SAI S1 S 0 1 Y N N 18.106 16.115 9.713 9.267 1.238 -0.499 SAI J3W 51 J3W CXG C40 C 0 1 Y N N 17.744 14.899 11.004 10.394 2.028 0.596 CXG J3W 52 J3W H1 H1 H 0 1 N N N 8.889 26.622 1.508 -7.187 0.234 2.792 H1 J3W 53 J3W H2 H2 H 0 1 N N N 11.139 25.808 2.106 -4.940 -0.737 2.521 H2 J3W 54 J3W H3 H3 H 0 1 N N N 11.578 22.534 3.733 -2.018 1.194 1.339 H3 J3W 55 J3W H4 H4 H 0 1 N N N 12.390 23.695 2.629 -2.537 -0.265 2.222 H4 J3W 56 J3W H5 H5 H 0 1 N N N 9.411 22.206 3.638 -3.589 2.889 0.729 H5 J3W 57 J3W H6 H6 H 0 1 N N N 7.176 22.971 2.918 -5.834 3.862 1.004 H6 J3W 58 J3W H7 H7 H 0 1 N N N 6.639 26.436 1.810 -8.116 3.173 3.033 H7 J3W 59 J3W H8 H8 H 0 1 N N N 6.419 24.953 0.820 -8.198 3.431 1.274 H8 J3W 60 J3W H9 H9 H 0 1 N N N 5.068 24.017 2.445 -9.665 1.338 2.802 H9 J3W 61 J3W H10 H10 H 0 1 N N N 4.381 25.363 4.374 -9.955 0.174 0.736 H10 J3W 62 J3W H11 H11 H 0 1 N N N 6.694 27.071 3.610 -8.997 1.781 -1.145 H11 J3W 63 J3W H12 H12 H 0 1 N N N 5.571 27.276 4.996 -7.587 2.012 -0.078 H12 J3W 64 J3W H13 H13 H 0 1 N N N 6.937 24.948 5.633 -8.200 -0.778 -0.860 H13 J3W 65 J3W H14 H14 H 0 1 N N N 8.893 24.825 6.693 -5.944 -0.986 -3.163 H14 J3W 66 J3W H15 H15 H 0 1 N N N 10.034 27.569 7.437 -5.834 -3.103 -1.731 H15 J3W 67 J3W H16 H16 H 0 1 N N N 10.755 26.370 9.497 -7.021 -1.140 0.271 H16 J3W 68 J3W H17 H17 H 0 1 N N N 10.081 24.839 8.843 -7.207 -2.904 0.421 H17 J3W 69 J3W H18 H18 H 0 1 N N N 11.477 25.625 8.030 -5.585 -2.172 0.473 H18 J3W 70 J3W H19 H19 H 0 1 N N N 8.489 27.409 9.389 -8.443 -3.097 -1.430 H19 J3W 71 J3W H20 H20 H 0 1 N N N 7.579 27.428 7.841 -8.356 -1.494 -2.197 H20 J3W 72 J3W H21 H21 H 0 1 N N N 7.812 25.883 8.726 -7.766 -2.930 -3.067 H21 J3W 73 J3W H22 H22 H 0 1 N N N 10.827 26.443 5.046 -3.691 -1.108 -2.325 H22 J3W 74 J3W H23 H23 H 0 1 N N N 12.975 26.045 4.838 -2.705 -2.215 0.957 H23 J3W 75 J3W H24 H24 H 0 1 N N N 13.091 22.459 5.268 -1.979 -0.188 -1.914 H24 J3W 76 J3W H25 H25 H 0 1 N N N 14.211 23.569 4.407 -2.315 1.357 -1.096 H25 J3W 77 J3W H26 H26 H 0 1 N N N 13.714 25.220 6.400 -0.430 0.890 0.484 H26 J3W 78 J3W H27 H27 H 0 1 N N N 13.138 23.748 7.254 -0.067 -0.595 -0.427 H27 J3W 79 J3W H28 H28 H 0 1 N N N 15.859 23.910 5.869 0.242 0.796 -2.491 H28 J3W 80 J3W H29 H29 H 0 1 N N N 15.614 24.362 7.590 -0.010 2.258 -1.508 H29 J3W 81 J3W H30 H30 H 0 1 N N N 16.861 21.989 5.999 2.325 -0.519 -2.016 H30 J3W 82 J3W H31 H31 H 0 1 N N N 17.000 20.509 4.363 4.056 -2.057 -0.922 H31 J3W 83 J3W H32 H32 H 0 1 N N N 13.864 20.618 3.560 1.147 -1.834 -1.773 H32 J3W 84 J3W H33 H33 H 0 1 N N N 15.248 21.009 2.484 2.391 -2.853 -2.535 H33 J3W 85 J3W H34 H34 H 0 1 N N N 14.101 19.702 2.033 0.863 -3.578 -1.983 H34 J3W 86 J3W H35 H35 H 0 1 N N N 17.141 17.871 3.180 2.089 -5.226 -0.585 H35 J3W 87 J3W H36 H36 H 0 1 N N N 15.999 18.110 1.815 3.632 -4.544 -1.152 H36 J3W 88 J3W H37 H37 H 0 1 N N N 17.147 19.417 2.266 3.303 -4.673 0.593 H37 J3W 89 J3W H38 H38 H 0 1 N N N 13.855 18.440 4.840 0.767 -1.980 0.723 H38 J3W 90 J3W H39 H39 H 0 1 N N N 14.096 17.547 3.300 0.343 -3.684 0.433 H39 J3W 91 J3W H40 H40 H 0 1 N N N 15.236 17.303 4.667 1.579 -3.269 1.644 H40 J3W 92 J3W H41 H41 H 0 1 N N N 16.294 18.102 6.020 3.679 -1.921 1.971 H41 J3W 93 J3W H42 H42 H 0 1 N N N 20.594 17.238 7.288 7.093 -4.607 3.325 H42 J3W 94 J3W H43 H43 H 0 1 N N N 20.455 17.639 5.542 6.330 -5.423 1.939 H43 J3W 95 J3W H44 H44 H 0 1 N N N 20.526 18.955 6.764 7.483 -4.095 1.665 H44 J3W 96 J3W H45 H45 H 0 1 N N N 17.051 22.750 8.072 2.552 1.788 -2.959 H45 J3W 97 J3W H46 H46 H 0 1 N N N 15.546 22.828 9.049 2.118 3.128 -1.872 H46 J3W 98 J3W H47 H47 H 0 1 N N N 18.475 21.158 8.498 4.626 0.570 -2.666 H47 J3W 99 J3W H48 H48 H 0 1 N N N 18.983 18.988 9.553 6.941 0.631 -1.837 H48 J3W 100 J3W H49 H49 H 0 1 N N N 14.312 20.551 9.257 3.590 3.790 -0.067 H49 J3W 101 J3W H50 H50 H 0 1 N N N 14.809 18.311 10.167 5.899 3.868 0.777 H50 J3W 102 J3W H51 H51 H 0 1 N N N 16.568 15.168 12.825 10.263 3.605 2.010 H51 J3W 103 J3W H53 H53 H 0 1 N N N 15.586 17.282 11.832 7.801 3.885 1.443 H53 J3W 104 J3W H56 H56 H 0 1 N N N 18.110 13.886 11.085 11.437 1.771 0.706 H56 J3W 105 # 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 J3W CBB CBQ SING N N 1 J3W CBB CAM SING N N 2 J3W CAR CBQ DOUB Y N 3 J3W CAR CAT SING Y N 4 J3W CBQ CAS SING Y N 5 J3W CAT CBS DOUB Y N 6 J3W CAE CBZ SING N N 7 J3W CAM CAL DOUB N Z 8 J3W CAS CAU DOUB Y N 9 J3W CAD CBZ SING N N 10 J3W CBS CAU SING Y N 11 J3W CBS CBF SING N N 12 J3W CBF CCA SING N N 13 J3W CBZ CAF SING N N 14 J3W CBZ CBX SING N N 15 J3W CAL CAZ SING N N 16 J3W OAK CCA SING N N 17 J3W CAZ NBH SING N N 18 J3W CCA CBD SING N N 19 J3W CCA CBP SING N N 20 J3W CBX NBI SING N N 21 J3W CBX CBO SING N N 22 J3W CBD CBA SING N N 23 J3W OAG CBM DOUB N N 24 J3W O C DOUB N N 25 J3W NBH C SING N N 26 J3W CBP N SING N N 27 J3W CBP OAJ DOUB N N 28 J3W N CA SING N N 29 J3W NBI CBM SING N N 30 J3W C CA SING N N 31 J3W CBO OAI DOUB N N 32 J3W CBO NBK SING N N 33 J3W CBM OBL SING N N 34 J3W NBK NBY SING N N 35 J3W CA CB SING N N 36 J3W CBA CBC SING N N 37 J3W CAA OBL SING N N 38 J3W CBC NBY SING N N 39 J3W NBY CBE SING N N 40 J3W CB CG2 SING N N 41 J3W CB CG1 SING N N 42 J3W CBE CXQ SING N N 43 J3W CXQ CXV DOUB Y N 44 J3W CXQ CXP SING Y N 45 J3W CXV CXW SING Y N 46 J3W CXP CXR DOUB Y N 47 J3W CXW CXA DOUB Y N 48 J3W SAI CXT SING Y N 49 J3W SAI CXG SING Y N 50 J3W CXR CXA SING Y N 51 J3W CXA CXT SING N N 52 J3W CXT CXZ DOUB Y N 53 J3W CXG CXY DOUB Y N 54 J3W CXZ CXY SING Y N 55 J3W CAR H1 SING N N 56 J3W CAT H2 SING N N 57 J3W CBF H3 SING N N 58 J3W CBF H4 SING N N 59 J3W CAU H5 SING N N 60 J3W CAS H6 SING N N 61 J3W CBB H7 SING N N 62 J3W CBB H8 SING N N 63 J3W CAM H9 SING N N 64 J3W CAL H10 SING N N 65 J3W CAZ H11 SING N N 66 J3W CAZ H12 SING N N 67 J3W NBH H13 SING N N 68 J3W CA H14 SING N N 69 J3W CB H15 SING N N 70 J3W CG1 H16 SING N N 71 J3W CG1 H17 SING N N 72 J3W CG1 H18 SING N N 73 J3W CG2 H19 SING N N 74 J3W CG2 H20 SING N N 75 J3W CG2 H21 SING N N 76 J3W N H22 SING N N 77 J3W OAK H23 SING N N 78 J3W CBD H24 SING N N 79 J3W CBD H25 SING N N 80 J3W CBA H26 SING N N 81 J3W CBA H27 SING N N 82 J3W CBC H28 SING N N 83 J3W CBC H29 SING N N 84 J3W NBK H30 SING N N 85 J3W CBX H31 SING N N 86 J3W CAD H32 SING N N 87 J3W CAD H33 SING N N 88 J3W CAD H34 SING N N 89 J3W CAE H35 SING N N 90 J3W CAE H36 SING N N 91 J3W CAE H37 SING N N 92 J3W CAF H38 SING N N 93 J3W CAF H39 SING N N 94 J3W CAF H40 SING N N 95 J3W NBI H41 SING N N 96 J3W CAA H42 SING N N 97 J3W CAA H43 SING N N 98 J3W CAA H44 SING N N 99 J3W CBE H45 SING N N 100 J3W CBE H46 SING N N 101 J3W CXV H47 SING N N 102 J3W CXW H48 SING N N 103 J3W CXP H49 SING N N 104 J3W CXR H50 SING N N 105 J3W CXY H51 SING N N 106 J3W CXZ H53 SING N N 107 J3W CXG H56 SING N N 108 # 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 J3W InChI InChI 1.03 ;InChI=1S/C40H53N5O6S/c1-27(2)33-35(46)41-22-8-7-11-28-13-15-29(16-14-28)25-40(50,37(48)42-33)21-10-23-45(44-36(47)34(39(3,4)5)43-38(49)51-6)26-30-17-19-31(20-18-30)32-12-9-24-52-32/h7-9,12-20,24,27,33-34,50H,10-11,21-23,25-26H2,1-6H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/b8-7-/t33-,34+,40+/m0/s1 ; J3W InChIKey InChI 1.03 NERZJFGHXSDKOR-SDGWMEQNSA-N J3W SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C" J3W SMILES CACTVS 3.385 "COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C" J3W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O" J3W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)C(C(C)(C)C)NC(=O)OC)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 J3W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J3W "Create component" 2019-01-21 EBI J3W "Initial release" 2019-01-30 RCSB #