data_O8Z # _chem_comp.id O8Z _chem_comp.name "5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H44 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-24 _chem_comp.pdbx_modified_date 2020-02-28 _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 572.741 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O8Z _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 6Y4V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O8Z C4 C1 C 0 1 Y N N -0.785 -1.533 24.891 9.859 1.772 -1.406 C4 O8Z 1 O8Z C5 C2 C 0 1 Y N N -0.043 -1.741 26.043 11.193 2.131 -1.438 C5 O8Z 2 O8Z C6 C3 C 0 1 Y N N -3.511 -1.651 21.763 5.805 0.884 -0.607 C6 O8Z 3 O8Z N1 N1 N 0 1 Y N N -2.963 -2.242 22.811 6.926 1.506 -0.844 N1 O8Z 4 O8Z C7 C4 C 0 1 Y N N -3.499 -0.106 23.346 7.466 -0.272 0.393 C7 O8Z 5 O8Z C8 C5 C 0 1 Y N N -3.864 -0.310 22.023 6.090 -0.258 0.178 C8 O8Z 6 O8Z N2 N2 N 0 1 N N N -4.759 0.314 19.907 3.810 -1.100 0.386 N2 O8Z 7 O8Z C9 C6 C 0 1 N N N -4.410 0.735 21.123 5.119 -1.242 0.673 C9 O8Z 8 O8Z C10 C7 C 0 1 N N N -5.220 1.219 18.864 2.842 -2.082 0.880 C10 O8Z 9 O8Z C11 C8 C 0 1 Y N N -4.096 1.791 18.031 1.458 -1.696 0.423 C11 O8Z 10 O8Z C12 C9 C 0 1 Y N N -2.769 1.630 18.407 0.975 -2.170 -0.784 C12 O8Z 11 O8Z N3 N3 N 0 1 N N N -1.057 4.321 14.781 -3.204 0.193 -0.099 N3 O8Z 12 O8Z C13 C10 C 0 1 Y N N -1.746 2.190 17.668 -0.290 -1.821 -1.209 C13 O8Z 13 O8Z C14 C11 C 0 1 Y N N -2.017 2.911 16.516 -1.084 -0.989 -0.417 C14 O8Z 14 O8Z C15 C12 C 0 1 Y N N -3.351 3.088 16.146 -0.590 -0.515 0.800 C15 O8Z 15 O8Z N4 N4 N 0 1 N N N -0.106 7.053 15.011 -6.148 2.418 -0.169 N4 O8Z 16 O8Z O2 O1 O 0 1 N N N -4.499 1.908 21.490 5.497 -2.185 1.343 O2 O8Z 17 O8Z N5 N5 N 0 1 N N N -3.610 1.004 24.077 8.175 -1.213 1.110 N5 O8Z 18 O8Z N N6 N 0 1 Y N N -2.936 -1.268 23.778 7.976 0.811 -0.235 N O8Z 19 O8Z C3 C13 C 0 1 Y N N -2.174 -1.513 24.961 9.329 1.176 -0.270 C3 O8Z 20 O8Z C2 C14 C 0 1 Y N N -2.813 -1.711 26.179 10.141 0.942 0.831 C2 O8Z 21 O8Z C1 C15 C 0 1 Y N N -2.059 -1.920 27.324 11.474 1.303 0.793 C1 O8Z 22 O8Z C C16 C 0 1 Y N N -0.679 -1.930 27.260 11.999 1.896 -0.340 C O8Z 23 O8Z C16 C17 C 0 1 Y N N -4.368 2.527 16.895 0.675 -0.876 1.214 C16 O8Z 24 O8Z C17 C18 C 0 1 N N N -0.846 3.372 15.708 -2.441 -0.610 -0.866 C17 O8Z 25 O8Z O1 O2 O 0 1 N N N 0.267 2.898 15.922 -2.868 -1.024 -1.926 O1 O8Z 26 O8Z C18 C19 C 0 1 N N S 0.017 4.875 13.973 -4.549 0.568 -0.544 C18 O8Z 27 O8Z C19 C20 C 0 1 N N N -0.139 6.377 13.867 -4.944 1.874 0.096 C19 O8Z 28 O8Z O O3 O 0 1 N N N -0.379 6.886 12.781 -4.177 2.437 0.850 O O8Z 29 O8Z C20 C21 C 0 1 N N N -0.199 8.507 15.093 -6.532 3.687 0.454 C20 O8Z 30 O8Z C21 C22 C 0 1 N N N 1.173 9.144 14.949 -7.936 4.079 -0.011 C21 O8Z 31 O8Z C22 C23 C 0 1 N N N 1.279 10.649 15.237 -8.337 5.405 0.639 C22 O8Z 32 O8Z C24 C24 C 0 1 N N N -0.036 11.395 15.522 -7.418 6.519 0.133 C24 O8Z 33 O8Z C23 C25 C 0 1 N N N 2.318 10.935 16.317 -9.786 5.734 0.274 C23 O8Z 34 O8Z C25 C26 C 0 1 N N N -0.025 4.327 12.558 -5.543 -0.521 -0.136 C25 O8Z 35 O8Z C26 C27 C 0 1 N N N 0.804 3.149 12.191 -5.216 -1.815 -0.883 C26 O8Z 36 O8Z C27 C28 C 0 1 N N N 2.294 3.176 12.606 -6.211 -2.904 -0.475 C27 O8Z 37 O8Z C32 C29 C 0 1 N N N 2.675 1.790 13.097 -5.963 -4.161 -1.312 C32 O8Z 38 O8Z C31 C30 C 0 1 N N N 4.149 1.665 13.459 -6.957 -5.250 -0.904 C31 O8Z 39 O8Z C30 C31 C 0 1 N N N 5.018 2.046 12.288 -6.772 -5.580 0.579 C30 O8Z 40 O8Z C29 C32 C 0 1 N N N 4.688 3.445 11.818 -7.020 -4.323 1.416 C29 O8Z 41 O8Z C28 C33 C 0 1 N N N 3.216 3.577 11.462 -6.026 -3.234 1.008 C28 O8Z 42 O8Z H1 H1 H 0 1 N N N -0.287 -1.387 23.944 9.229 1.960 -2.263 H1 O8Z 43 O8Z H2 H2 H 0 1 N N N 1.036 -1.756 25.992 11.606 2.594 -2.322 H2 O8Z 44 O8Z H3 H3 H 0 1 N N N -3.671 -2.140 20.814 4.827 1.190 -0.947 H3 O8Z 45 O8Z H4 H4 H 0 1 N N N -4.702 -0.663 19.703 3.510 -0.348 -0.148 H4 O8Z 46 O8Z H5 H5 H 0 1 N N N -5.762 2.051 19.338 3.092 -3.068 0.489 H5 O8Z 47 O8Z H6 H6 H 0 1 N N N -5.902 0.668 18.200 2.871 -2.105 1.969 H6 O8Z 48 O8Z H7 H7 H 0 1 N N N -2.533 1.057 19.292 1.590 -2.813 -1.396 H7 O8Z 49 O8Z H8 H8 H 0 1 N N N -1.988 4.659 14.642 -2.864 0.523 0.747 H8 O8Z 50 O8Z H9 H9 H 0 1 N N N -0.723 2.065 17.991 -0.666 -2.190 -2.151 H9 O8Z 51 O8Z H10 H10 H 0 1 N N N -3.591 3.668 15.267 -1.199 0.129 1.416 H10 O8Z 52 O8Z H11 H11 H 0 1 N N N -0.012 6.537 15.862 -6.761 1.968 -0.771 H11 O8Z 53 O8Z H12 H12 H 0 1 N N N -3.258 0.834 24.998 9.138 -1.131 1.200 H12 O8Z 54 O8Z H13 H13 H 0 1 N N N -3.083 1.739 23.649 7.712 -1.958 1.524 H13 O8Z 55 O8Z H14 H14 H 0 1 N N N -3.892 -1.702 26.234 9.732 0.479 1.717 H14 O8Z 56 O8Z H15 H15 H 0 1 N N N -2.554 -2.076 28.271 12.107 1.121 1.650 H15 O8Z 57 O8Z H16 H16 H 0 1 N N N -0.097 -2.085 28.156 13.042 2.177 -0.367 H16 O8Z 58 O8Z H17 H17 H 0 1 N N N -5.393 2.667 16.586 1.058 -0.510 2.156 H17 O8Z 59 O8Z H18 H18 H 0 1 N N N 0.992 4.641 14.425 -4.556 0.679 -1.628 H18 O8Z 60 O8Z H19 H19 H 0 1 N N N -0.626 8.787 16.067 -6.525 3.577 1.538 H19 O8Z 61 O8Z H20 H20 H 0 1 N N N -0.853 8.873 14.287 -5.824 4.463 0.163 H20 O8Z 62 O8Z H21 H21 H 0 1 N N N 1.853 8.625 15.641 -7.943 4.189 -1.095 H21 O8Z 63 O8Z H22 H22 H 0 1 N N N 1.507 8.980 13.914 -8.645 3.303 0.280 H22 O8Z 64 O8Z H23 H23 H 0 1 N N N 1.678 11.098 14.315 -8.245 5.321 1.722 H23 O8Z 65 O8Z H24 H24 H 0 1 N N N 0.178 12.457 15.711 -7.704 7.463 0.596 H24 O8Z 66 O8Z H25 H25 H 0 1 N N N -0.704 11.305 14.653 -6.386 6.284 0.393 H25 O8Z 67 O8Z H26 H26 H 0 1 N N N -0.522 10.956 16.406 -7.510 6.602 -0.949 H26 O8Z 68 O8Z H27 H27 H 0 1 N N N 2.369 12.019 16.499 -10.441 4.940 0.635 H27 O8Z 69 O8Z H28 H28 H 0 1 N N N 2.032 10.420 17.246 -10.071 6.679 0.737 H28 O8Z 70 O8Z H29 H29 H 0 1 N N N 3.302 10.572 15.984 -9.878 5.818 -0.808 H29 O8Z 71 O8Z H30 H30 H 0 1 N N N 0.277 5.148 11.891 -5.473 -0.693 0.938 H30 O8Z 72 O8Z H31 H31 H 0 1 N N N -1.071 4.055 12.354 -6.555 -0.202 -0.387 H31 O8Z 73 O8Z H32 H32 H 0 1 N N N 0.347 2.264 12.658 -5.287 -1.643 -1.957 H32 O8Z 74 O8Z H33 H33 H 0 1 N N N 0.767 3.047 11.096 -4.205 -2.134 -0.631 H33 O8Z 75 O8Z H34 H34 H 0 1 N N N 2.416 3.894 13.431 -7.227 -2.550 -0.644 H34 O8Z 76 O8Z H35 H35 H 0 1 N N N 2.075 1.558 13.989 -6.095 -3.926 -2.368 H35 O8Z 77 O8Z H36 H36 H 0 1 N N N 2.447 1.063 12.303 -4.946 -4.515 -1.143 H36 O8Z 78 O8Z H37 H37 H 0 1 N N N 4.364 0.625 13.745 -7.974 -4.895 -1.073 H37 O8Z 79 O8Z H38 H38 H 0 1 N N N 4.371 2.331 14.306 -6.781 -6.145 -1.500 H38 O8Z 80 O8Z H39 H39 H 0 1 N N N 4.847 1.337 11.464 -7.481 -6.356 0.869 H39 O8Z 81 O8Z H40 H40 H 0 1 N N N 6.074 2.006 12.593 -5.755 -5.934 0.748 H40 O8Z 82 O8Z H41 H41 H 0 1 N N N 5.293 3.676 10.929 -8.037 -3.969 1.247 H41 O8Z 83 O8Z H42 H42 H 0 1 N N N 4.928 4.158 12.621 -6.888 -4.558 2.472 H42 O8Z 84 O8Z H43 H43 H 0 1 N N N 3.011 4.625 11.196 -5.009 -3.589 1.177 H43 O8Z 85 O8Z H44 H44 H 0 1 N N N 3.004 2.931 10.597 -6.202 -2.339 1.604 H44 O8Z 86 # # 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 O8Z C28 C29 SING N N 1 O8Z C28 C27 SING N N 2 O8Z C29 C30 SING N N 3 O8Z C26 C25 SING N N 4 O8Z C26 C27 SING N N 5 O8Z C30 C31 SING N N 6 O8Z C25 C18 SING N N 7 O8Z C27 C32 SING N N 8 O8Z O C19 DOUB N N 9 O8Z C32 C31 SING N N 10 O8Z C19 C18 SING N N 11 O8Z C19 N4 SING N N 12 O8Z C18 N3 SING N N 13 O8Z N3 C17 SING N N 14 O8Z C21 C20 SING N N 15 O8Z C21 C22 SING N N 16 O8Z N4 C20 SING N N 17 O8Z C22 C24 SING N N 18 O8Z C22 C23 SING N N 19 O8Z C17 O1 DOUB N N 20 O8Z C17 C14 SING N N 21 O8Z C15 C14 DOUB Y N 22 O8Z C15 C16 SING Y N 23 O8Z C14 C13 SING Y N 24 O8Z C16 C11 DOUB Y N 25 O8Z C13 C12 DOUB Y N 26 O8Z C11 C12 SING Y N 27 O8Z C11 C10 SING N N 28 O8Z C10 N2 SING N N 29 O8Z N2 C9 SING N N 30 O8Z C9 O2 DOUB N N 31 O8Z C9 C8 SING N N 32 O8Z C6 C8 SING Y N 33 O8Z C6 N1 DOUB Y N 34 O8Z C8 C7 DOUB Y N 35 O8Z N1 N SING Y N 36 O8Z C7 N SING Y N 37 O8Z C7 N5 SING N N 38 O8Z N C3 SING N N 39 O8Z C4 C3 DOUB Y N 40 O8Z C4 C5 SING Y N 41 O8Z C3 C2 SING Y N 42 O8Z C5 C DOUB Y N 43 O8Z C2 C1 DOUB Y N 44 O8Z C C1 SING Y N 45 O8Z C4 H1 SING N N 46 O8Z C5 H2 SING N N 47 O8Z C6 H3 SING N N 48 O8Z N2 H4 SING N N 49 O8Z C10 H5 SING N N 50 O8Z C10 H6 SING N N 51 O8Z C12 H7 SING N N 52 O8Z N3 H8 SING N N 53 O8Z C13 H9 SING N N 54 O8Z C15 H10 SING N N 55 O8Z N4 H11 SING N N 56 O8Z N5 H12 SING N N 57 O8Z N5 H13 SING N N 58 O8Z C2 H14 SING N N 59 O8Z C1 H15 SING N N 60 O8Z C H16 SING N N 61 O8Z C16 H17 SING N N 62 O8Z C18 H18 SING N N 63 O8Z C20 H19 SING N N 64 O8Z C20 H20 SING N N 65 O8Z C21 H21 SING N N 66 O8Z C21 H22 SING N N 67 O8Z C22 H23 SING N N 68 O8Z C24 H24 SING N N 69 O8Z C24 H25 SING N N 70 O8Z C24 H26 SING N N 71 O8Z C23 H27 SING N N 72 O8Z C23 H28 SING N N 73 O8Z C23 H29 SING N N 74 O8Z C25 H30 SING N N 75 O8Z C25 H31 SING N N 76 O8Z C26 H32 SING N N 77 O8Z C26 H33 SING N N 78 O8Z C27 H34 SING N N 79 O8Z C32 H35 SING N N 80 O8Z C32 H36 SING N N 81 O8Z C31 H37 SING N N 82 O8Z C31 H38 SING N N 83 O8Z C30 H39 SING N N 84 O8Z C30 H40 SING N N 85 O8Z C29 H41 SING N N 86 O8Z C29 H42 SING N N 87 O8Z C28 H43 SING N N 88 O8Z C28 H44 SING N N 89 # # 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 O8Z InChI InChI 1.03 "InChI=1S/C33H44N6O3/c1-23(2)19-20-35-33(42)29(18-15-24-9-5-3-6-10-24)38-31(40)26-16-13-25(14-17-26)21-36-32(41)28-22-37-39(30(28)34)27-11-7-4-8-12-27/h4,7-8,11-14,16-17,22-24,29H,3,5-6,9-10,15,18-21,34H2,1-2H3,(H,35,42)(H,36,41)(H,38,40)/t29-/m0/s1" O8Z InChIKey InChI 1.03 LOQKXJXODLGEKL-LJAQVGFWSA-N O8Z SMILES_CANONICAL CACTVS 3.385 "CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" O8Z SMILES CACTVS 3.385 "CC(C)CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" O8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" O8Z SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CCNC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id O8Z _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 "5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-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 O8Z "Create component" 2020-02-24 PDBE O8Z "Initial release" 2020-03-04 RCSB ##