data_JWZ # _chem_comp.id JWZ _chem_comp.name "4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H57 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-09 _chem_comp.pdbx_modified_date 2020-05-08 _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 607.873 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWZ _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 6RB5 _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 JWZ CBJ C1 C 0 1 N N N 21.963 -17.679 28.872 -9.009 -0.174 0.898 CBJ JWZ 1 JWZ CBK C2 C 0 1 N N N 23.363 -17.160 29.105 -9.858 -1.308 0.316 CBK JWZ 2 JWZ NBL N1 N 0 1 N N N 23.710 -16.113 28.138 -9.357 -1.634 -1.026 NBL JWZ 3 JWZ CBP C3 C 0 1 N N N 25.007 -15.937 27.838 -10.205 -1.645 -2.108 CBP JWZ 4 JWZ NBR N2 N 0 1 N N N 25.364 -15.007 26.943 -11.484 -1.461 -1.935 NBR JWZ 5 JWZ NBQ N3 N 0 1 N N N 25.931 -16.719 28.400 -9.705 -1.849 -3.372 NBQ JWZ 6 JWZ CBM C4 C 0 1 N N N 22.675 -15.244 27.513 -7.931 -1.948 -1.190 CBM JWZ 7 JWZ CBN C5 C 0 1 N N N 21.257 -15.794 27.550 -7.102 -0.807 -0.591 CBN JWZ 8 JWZ CBH C6 C 0 1 N N N 21.013 -16.528 28.830 -7.533 -0.577 0.860 CBH JWZ 9 JWZ OBO O1 O 0 1 N N N 21.281 -15.650 29.897 -7.348 -1.781 1.608 OBO JWZ 10 JWZ CBG C7 C 0 1 N N N 19.557 -17.024 28.971 -6.684 0.539 1.472 CBG JWZ 11 JWZ NBF N4 N 0 1 N N N 18.999 -17.667 27.770 -5.260 0.216 1.310 NBF JWZ 12 JWZ CBI C8 C 0 1 N N N 17.628 -17.185 27.566 -4.863 -0.877 2.207 CBI JWZ 13 JWZ CBE C9 C 0 1 N N N 18.935 -19.129 27.925 -4.423 1.404 1.526 CBE JWZ 14 JWZ CBD C10 C 0 1 N N N 19.780 -19.832 26.876 -2.983 1.096 1.109 CBD JWZ 15 JWZ CBC C11 C 0 1 N N N 21.166 -20.022 27.453 -2.112 2.333 1.333 CBC JWZ 16 JWZ NAT N5 N 0 1 N N N 22.232 -19.880 26.492 -0.733 2.038 0.933 NAT JWZ 17 JWZ CAS C12 C 0 1 N N N 22.211 -19.615 25.198 0.221 1.533 1.744 CAS JWZ 18 JWZ OBB O2 O 0 1 N N N 21.171 -19.451 24.588 0.085 1.264 2.919 OBB JWZ 19 JWZ CAU C13 C 0 1 N N N 23.564 -20.041 26.918 -0.179 2.241 -0.411 CAU JWZ 20 JWZ NAR N6 N 0 1 N N N 24.317 -19.983 25.714 1.062 1.434 -0.472 NAR JWZ 21 JWZ CAV C14 C 0 1 Y N N 25.602 -20.256 25.729 2.030 2.064 -1.258 CAV JWZ 22 JWZ CBA C15 C 0 1 Y N N 26.316 -20.342 24.562 2.840 1.313 -2.099 CBA JWZ 23 JWZ CAZ C16 C 0 1 Y N N 27.662 -20.648 24.609 3.796 1.939 -2.875 CAZ JWZ 24 JWZ CAY C17 C 0 1 Y N N 28.290 -20.857 25.815 3.948 3.312 -2.814 CAY JWZ 25 JWZ CAX C18 C 0 1 Y N N 27.572 -20.776 26.984 3.142 4.063 -1.977 CAX JWZ 26 JWZ CAW C19 C 0 1 Y N N 26.226 -20.481 26.935 2.181 3.444 -1.203 CAW JWZ 27 JWZ CAL C20 C 0 1 N N N 23.468 -19.562 24.622 1.485 1.359 0.939 CAL JWZ 28 JWZ CAM C21 C 0 1 N N N 23.846 -18.138 24.252 2.120 0.002 1.228 CAM JWZ 29 JWZ CAN C22 C 0 1 N N N 23.488 -17.723 22.848 3.412 -0.136 0.418 CAN JWZ 30 JWZ CAK C23 C 0 1 N N N 23.587 -20.530 23.445 2.472 2.482 1.245 CAK JWZ 31 JWZ CAJ C24 C 0 1 N N N 23.180 -19.946 22.111 3.753 2.265 0.434 CAJ JWZ 32 JWZ NAI N7 N 0 1 N N N 22.559 -18.643 22.230 4.328 0.957 0.770 NAI JWZ 33 JWZ CAH C25 C 0 1 N N N 22.077 -18.126 20.938 5.636 0.775 0.125 CAH JWZ 34 JWZ CAG C26 C 0 1 N N N 20.637 -17.601 21.101 6.313 -0.475 0.689 CAG JWZ 35 JWZ CAA C27 C 0 1 N N S 19.978 -17.247 19.759 7.664 -0.663 0.023 CAA JWZ 36 JWZ CAB C28 C 0 1 N N N 20.015 -15.748 19.524 7.549 -0.845 -1.493 CAB JWZ 37 JWZ CAC C29 C 0 1 N N N 18.914 -15.298 18.590 7.525 -2.332 -1.860 CAC JWZ 38 JWZ CAD C30 C 0 1 N N S 17.714 -16.238 18.586 8.531 -3.093 -0.987 CAD JWZ 39 JWZ CAQ C31 C 0 1 N N N 18.144 -17.639 18.235 9.616 -2.152 -0.420 CAQ JWZ 40 JWZ CAF C32 C 0 1 N N S 18.556 -17.822 19.670 8.527 -1.770 0.624 CAF JWZ 41 JWZ CAE C33 C 0 1 N N N 17.436 -16.841 19.945 8.062 -3.214 0.474 CAE JWZ 42 JWZ CAP C34 C 0 1 N N N 17.663 -15.878 21.122 6.579 -3.521 0.648 CAP JWZ 43 JWZ CAO C35 C 0 1 N N N 16.058 -17.520 19.943 8.915 -4.214 1.286 CAO JWZ 44 JWZ H1 H1 H 0 1 N N N 21.682 -18.358 29.690 -9.155 0.730 0.307 H1 JWZ 45 JWZ H2 H2 H 0 1 N N N 21.926 -18.221 27.916 -9.309 0.013 1.929 H2 JWZ 46 JWZ H3 H3 H 0 1 N N N 24.075 -17.992 29.004 -9.785 -2.186 0.957 H3 JWZ 47 JWZ H4 H4 H 0 1 N N N 23.427 -16.745 30.122 -10.899 -0.989 0.252 H4 JWZ 48 JWZ H5 H5 H 0 1 N N N 26.351 -15.000 26.783 -12.083 -1.468 -2.698 H5 JWZ 49 JWZ H6 H6 H 0 1 N N N 25.657 -17.434 29.043 -8.766 -2.059 -3.494 H6 JWZ 50 JWZ H7 H7 H 0 1 N N N 26.897 -16.590 28.178 -10.291 -1.783 -4.142 H7 JWZ 51 JWZ H8 H8 H 0 1 N N N 22.952 -15.089 26.460 -7.700 -2.879 -0.672 H8 JWZ 52 JWZ H9 H9 H 0 1 N N N 22.679 -14.278 28.039 -7.699 -2.051 -2.250 H9 JWZ 53 JWZ H10 H10 H 0 1 N N N 20.543 -14.961 27.469 -6.045 -1.071 -0.619 H10 JWZ 54 JWZ H11 H11 H 0 1 N N N 21.114 -16.483 26.705 -7.266 0.103 -1.168 H11 JWZ 55 JWZ H12 H12 H 0 1 N N N 21.132 -16.098 30.721 -7.857 -2.532 1.275 H12 JWZ 56 JWZ H13 H13 H 0 1 N N N 18.925 -16.159 29.220 -6.903 1.480 0.968 H13 JWZ 57 JWZ H14 H14 H 0 1 N N N 19.523 -17.752 29.795 -6.917 0.632 2.533 H14 JWZ 58 JWZ H16 H16 H 0 1 N N N 17.637 -16.092 27.446 -5.065 -0.592 3.239 H16 JWZ 59 JWZ H17 H17 H 0 1 N N N 17.207 -17.650 26.662 -5.430 -1.775 1.960 H17 JWZ 60 JWZ H18 H18 H 0 1 N N N 17.012 -17.453 28.437 -3.798 -1.077 2.087 H18 JWZ 61 JWZ H19 H19 H 0 1 N N N 17.890 -19.455 27.821 -4.805 2.231 0.927 H19 JWZ 62 JWZ H20 H20 H 0 1 N N N 19.306 -19.400 28.925 -4.445 1.678 2.580 H20 JWZ 63 JWZ H21 H21 H 0 1 N N N 19.834 -19.217 25.965 -2.601 0.269 1.707 H21 JWZ 64 JWZ H22 H22 H 0 1 N N N 19.338 -20.810 26.633 -2.961 0.822 0.054 H22 JWZ 65 JWZ H23 H23 H 0 1 N N N 21.224 -21.032 27.886 -2.494 3.160 0.735 H23 JWZ 66 JWZ H24 H24 H 0 1 N N N 21.315 -19.274 28.246 -2.134 2.607 2.388 H24 JWZ 67 JWZ H25 H25 H 0 1 N N N 23.700 -21.011 27.419 -0.888 1.896 -1.164 H25 JWZ 68 JWZ H26 H26 H 0 1 N N N 23.857 -19.231 27.602 0.049 3.295 -0.568 H26 JWZ 69 JWZ H27 H27 H 0 1 N N N 25.830 -20.172 23.613 2.723 0.240 -2.147 H27 JWZ 70 JWZ H28 H28 H 0 1 N N N 28.226 -20.724 23.691 4.427 1.356 -3.530 H28 JWZ 71 JWZ H29 H29 H 0 1 N N N 29.345 -21.084 25.843 4.696 3.799 -3.421 H29 JWZ 72 JWZ H30 H30 H 0 1 N N N 28.058 -20.942 27.934 3.263 5.135 -1.932 H30 JWZ 73 JWZ H31 H31 H 0 1 N N N 25.656 -20.426 27.851 1.549 4.031 -0.553 H31 JWZ 74 JWZ H32 H32 H 0 1 N N N 24.935 -18.033 24.371 2.347 -0.075 2.291 H32 JWZ 75 JWZ H33 H33 H 0 1 N N N 23.334 -17.458 24.949 1.427 -0.791 0.946 H33 JWZ 76 JWZ H34 H34 H 0 1 N N N 24.406 -17.687 22.244 3.883 -1.092 0.644 H34 JWZ 77 JWZ H35 H35 H 0 1 N N N 23.030 -16.723 22.879 3.181 -0.087 -0.646 H35 JWZ 78 JWZ H36 H36 H 0 1 N N N 22.946 -21.400 23.649 2.028 3.440 0.974 H36 JWZ 79 JWZ H37 H37 H 0 1 N N N 24.635 -20.856 23.372 2.709 2.479 2.309 H37 JWZ 80 JWZ H38 H38 H 0 1 N N N 22.467 -20.632 21.631 3.519 2.297 -0.630 H38 JWZ 81 JWZ H39 H39 H 0 1 N N N 24.077 -19.851 21.482 4.471 3.050 0.672 H39 JWZ 82 JWZ H41 H41 H 0 1 N N N 22.091 -18.934 20.191 5.498 0.661 -0.950 H41 JWZ 83 JWZ H42 H42 H 0 1 N N N 22.731 -17.307 20.604 6.261 1.647 0.321 H42 JWZ 84 JWZ H43 H43 H 0 1 N N N 20.661 -16.699 21.730 6.451 -0.361 1.764 H43 JWZ 85 JWZ H44 H44 H 0 1 N N N 20.034 -18.377 21.595 5.688 -1.347 0.493 H44 JWZ 86 JWZ H45 H45 H 0 1 N N N 20.574 -17.722 18.966 8.225 0.293 0.176 H45 JWZ 87 JWZ H46 H46 H 0 1 N N N 20.987 -15.481 19.084 6.628 -0.371 -1.846 H46 JWZ 88 JWZ H47 H47 H 0 1 N N N 19.896 -15.233 20.489 8.396 -0.360 -1.985 H47 JWZ 89 JWZ H48 H48 H 0 1 N N N 19.321 -15.244 17.569 6.522 -2.734 -1.770 H48 JWZ 90 JWZ H49 H49 H 0 1 N N N 18.576 -14.299 18.903 7.829 -2.435 -2.914 H49 JWZ 91 JWZ H50 H50 H 0 1 N N N 16.831 -15.866 18.046 8.906 -4.016 -1.435 H50 JWZ 92 JWZ H51 H51 H 0 1 N N N 17.327 -18.298 17.908 10.487 -2.641 -0.004 H51 JWZ 93 JWZ H52 H52 H 0 1 N N N 18.972 -17.694 17.512 9.873 -1.326 -1.086 H52 JWZ 94 JWZ H53 H53 H 0 1 N N N 18.425 -18.831 20.087 8.943 -1.514 1.611 H53 JWZ 95 JWZ H54 H54 H 0 1 N N N 17.439 -16.394 22.067 6.407 -4.585 0.486 H54 JWZ 96 JWZ H55 H55 H 0 1 N N N 18.711 -15.545 21.126 6.268 -3.253 1.658 H55 JWZ 97 JWZ H56 H56 H 0 1 N N N 17.001 -15.006 21.015 6.001 -2.946 -0.075 H56 JWZ 98 JWZ H57 H57 H 0 1 N N N 15.862 -17.956 20.934 9.965 -4.096 1.019 H57 JWZ 99 JWZ H58 H58 H 0 1 N N N 15.283 -16.775 19.711 8.787 -4.018 2.351 H58 JWZ 100 JWZ H59 H59 H 0 1 N N N 16.042 -18.315 19.183 8.594 -5.231 1.063 H59 JWZ 101 # # 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 JWZ CAQ CAD SING N N 1 JWZ CAQ CAF SING N N 2 JWZ CAD CAC SING N N 3 JWZ CAD CAE SING N N 4 JWZ CAC CAB SING N N 5 JWZ CAB CAA SING N N 6 JWZ CAF CAA SING N N 7 JWZ CAF CAE SING N N 8 JWZ CAA CAG SING N N 9 JWZ CAO CAE SING N N 10 JWZ CAE CAP SING N N 11 JWZ CAH CAG SING N N 12 JWZ CAH NAI SING N N 13 JWZ CAJ NAI SING N N 14 JWZ CAJ CAK SING N N 15 JWZ NAI CAN SING N N 16 JWZ CAN CAM SING N N 17 JWZ CAK CAL SING N N 18 JWZ CAM CAL SING N N 19 JWZ CBA CAZ DOUB Y N 20 JWZ CBA CAV SING Y N 21 JWZ OBB CAS DOUB N N 22 JWZ CAZ CAY SING Y N 23 JWZ CAL CAS SING N N 24 JWZ CAL NAR SING N N 25 JWZ CAS NAT SING N N 26 JWZ NAR CAV SING N N 27 JWZ NAR CAU SING N N 28 JWZ CAV CAW DOUB Y N 29 JWZ CAY CAX DOUB Y N 30 JWZ NAT CAU SING N N 31 JWZ NAT CBC SING N N 32 JWZ CBD CBC SING N N 33 JWZ CBD CBE SING N N 34 JWZ CAW CAX SING Y N 35 JWZ NBR CBP DOUB N N 36 JWZ CBM CBN SING N N 37 JWZ CBM NBL SING N N 38 JWZ CBN CBH SING N N 39 JWZ CBI NBF SING N N 40 JWZ NBF CBE SING N N 41 JWZ NBF CBG SING N N 42 JWZ CBP NBL SING N N 43 JWZ CBP NBQ SING N N 44 JWZ NBL CBK SING N N 45 JWZ CBH CBJ SING N N 46 JWZ CBH CBG SING N N 47 JWZ CBH OBO SING N N 48 JWZ CBJ CBK SING N N 49 JWZ CBJ H1 SING N N 50 JWZ CBJ H2 SING N N 51 JWZ CBK H3 SING N N 52 JWZ CBK H4 SING N N 53 JWZ NBR H5 SING N N 54 JWZ NBQ H6 SING N N 55 JWZ NBQ H7 SING N N 56 JWZ CBM H8 SING N N 57 JWZ CBM H9 SING N N 58 JWZ CBN H10 SING N N 59 JWZ CBN H11 SING N N 60 JWZ OBO H12 SING N N 61 JWZ CBG H13 SING N N 62 JWZ CBG H14 SING N N 63 JWZ CBI H16 SING N N 64 JWZ CBI H17 SING N N 65 JWZ CBI H18 SING N N 66 JWZ CBE H19 SING N N 67 JWZ CBE H20 SING N N 68 JWZ CBD H21 SING N N 69 JWZ CBD H22 SING N N 70 JWZ CBC H23 SING N N 71 JWZ CBC H24 SING N N 72 JWZ CAU H25 SING N N 73 JWZ CAU H26 SING N N 74 JWZ CBA H27 SING N N 75 JWZ CAZ H28 SING N N 76 JWZ CAY H29 SING N N 77 JWZ CAX H30 SING N N 78 JWZ CAW H31 SING N N 79 JWZ CAM H32 SING N N 80 JWZ CAM H33 SING N N 81 JWZ CAN H34 SING N N 82 JWZ CAN H35 SING N N 83 JWZ CAK H36 SING N N 84 JWZ CAK H37 SING N N 85 JWZ CAJ H38 SING N N 86 JWZ CAJ H39 SING N N 87 JWZ CAH H41 SING N N 88 JWZ CAH H42 SING N N 89 JWZ CAG H43 SING N N 90 JWZ CAG H44 SING N N 91 JWZ CAA H45 SING N N 92 JWZ CAB H46 SING N N 93 JWZ CAB H47 SING N N 94 JWZ CAC H48 SING N N 95 JWZ CAC H49 SING N N 96 JWZ CAD H50 SING N N 97 JWZ CAQ H51 SING N N 98 JWZ CAQ H52 SING N N 99 JWZ CAF H53 SING N N 100 JWZ CAP H54 SING N N 101 JWZ CAP H55 SING N N 102 JWZ CAP H56 SING N N 103 JWZ CAO H57 SING N N 104 JWZ CAO H58 SING N N 105 JWZ CAO H59 SING N N 106 # # 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 JWZ InChI InChI 1.03 "InChI=1S/C35H57N7O2/c1-33(2)28-11-10-27(30(33)24-28)12-19-39-20-15-35(16-21-39)31(43)41(26-42(35)29-8-5-4-6-9-29)18-7-17-38(3)25-34(44)13-22-40(23-14-34)32(36)37/h4-6,8-9,27-28,30,44H,7,10-26H2,1-3H3,(H3,36,37)/t27-,28-,30-/m0/s1" JWZ InChIKey InChI 1.03 BOKDSYBHRKGRCS-XEVVZDEMSA-N JWZ SMILES_CANONICAL CACTVS 3.385 "CN(CCCN1CN(c2ccccc2)[C@]3(CCN(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N" JWZ SMILES CACTVS 3.385 "CN(CCCN1CN(c2ccccc2)[C]3(CCN(CC[CH]4CC[CH]5C[CH]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N" JWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\N1CCC(CC1)(CN(C)CCCN2CN(C3(C2=O)CCN(CC3)CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c6ccccc6)O" JWZ SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C2CCC(C1C2)CCN3CCC4(CC3)C(=O)N(CN4c5ccccc5)CCCN(C)CC6(CCN(CC6)C(=N)N)O)C" # _pdbx_chem_comp_identifier.comp_id JWZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[[3-[8-[2-[(1~{S},2~{S},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propyl-methyl-amino]methyl]-4-oxidanyl-piperidine-1-carboximidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JWZ "Create component" 2019-04-09 EBI JWZ "Modify name" 2019-08-01 EBI JWZ "Initial release" 2020-05-13 RCSB ##