data_O8T # _chem_comp.id O8T _chem_comp.name "5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-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 "C34 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 584.752 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O8T _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 6Y4W _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 O8T C4 C1 C 0 1 Y N N -3.173 -1.687 26.105 -9.914 1.691 1.408 C4 O8T 1 O8T C5 C2 C 0 1 Y N N -2.402 -2.002 27.213 -11.247 2.052 1.440 C5 O8T 2 O8T C6 C3 C 0 1 Y N N -4.021 -1.551 21.757 -5.859 0.803 0.613 C6 O8T 3 O8T N1 N1 N 0 1 Y N N -3.466 -2.144 22.791 -6.979 1.425 0.854 N1 O8T 4 O8T C7 C4 C 0 1 Y N N -3.831 0.029 23.290 -7.519 -0.335 -0.408 C7 O8T 5 O8T C8 C5 C 0 1 Y N N -4.259 -0.183 21.986 -6.143 -0.328 -0.188 C8 O8T 6 O8T N2 N2 N 0 1 N N N -4.984 0.407 19.814 -3.865 -1.173 -0.397 N2 O8T 7 O8T C9 C6 C 0 1 N N N -4.677 0.853 21.037 -5.173 -1.308 -0.692 C9 O8T 8 O8T C10 C7 C 0 1 N N N -5.394 1.290 18.732 -2.897 -2.151 -0.900 C10 O8T 9 O8T C11 C8 C 0 1 Y N N -4.230 1.894 17.975 -1.514 -1.775 -0.432 C11 O8T 10 O8T C12 C9 C 0 1 Y N N -2.923 1.792 18.440 -1.038 -2.265 0.771 C12 O8T 11 O8T N3 N3 N 0 1 N N N -1.094 4.301 14.769 3.151 0.095 0.135 N3 O8T 12 O8T C13 C10 C 0 1 Y N N -1.874 2.343 17.734 0.227 -1.925 1.205 C13 O8T 13 O8T C14 C11 C 0 1 Y N N -2.091 2.951 16.506 1.026 -1.085 0.428 C14 O8T 14 O8T C15 C12 C 0 1 Y N N -3.404 3.107 16.067 0.539 -0.595 -0.784 C15 O8T 15 O8T N4 N4 N 0 1 N N N 0.183 6.967 14.705 6.100 2.311 0.245 N4 O8T 16 O8T O2 O1 O 0 1 N N N -4.660 2.055 21.356 -5.550 -2.241 -1.375 O2 O8T 17 O8T N5 N5 N 0 1 N N N -3.866 1.146 24.035 -8.227 -1.266 -1.140 N5 O8T 18 O8T N N6 N 0 1 Y N N -3.332 -1.154 23.727 -8.029 0.740 0.231 N O8T 19 O8T C3 C13 C 0 1 Y N N -2.552 -1.430 24.891 -9.380 1.108 0.266 C3 O8T 20 O8T C2 C14 C 0 1 Y N N -1.163 -1.483 24.790 -10.189 0.891 -0.841 C2 O8T 21 O8T C1 C15 C 0 1 Y N N -0.408 -1.799 25.905 -11.521 1.254 -0.804 C1 O8T 22 O8T C C16 C 0 1 Y N N -1.025 -2.057 27.116 -12.051 1.829 0.337 C O8T 23 O8T C16 C17 C 0 1 Y N N -4.456 2.595 16.806 -0.726 -0.946 -1.209 C16 O8T 24 O8T C17 C18 C 0 1 N N N -0.907 3.338 15.680 2.382 -0.716 0.887 C17 O8T 25 O8T O1 O2 O 0 1 N N N 0.180 2.795 15.858 2.803 -1.145 1.944 O1 O8T 26 O8T C18 C19 C 0 1 N N S -0.026 4.685 13.870 4.495 0.461 0.590 C18 O8T 27 O8T C26 C20 C 0 1 N N N -0.052 3.767 12.632 5.488 -0.625 0.172 C26 O8T 28 O8T C27 C21 C 0 1 N N N 1.155 3.742 11.715 5.154 -1.929 0.900 C27 O8T 29 O8T C28 C22 C 0 1 N N N 2.499 3.467 12.359 6.148 -3.015 0.482 C28 O8T 30 O8T C33 C23 C 0 1 N N N 2.559 2.055 12.956 5.893 -4.281 1.302 C33 O8T 31 O8T C32 C24 C 0 1 N N N 3.952 1.683 13.456 6.886 -5.368 0.884 C32 O8T 32 O8T C31 C25 C 0 1 N N N 4.978 1.832 12.351 6.707 -5.678 -0.603 C31 O8T 33 O8T C30 C26 C 0 1 N N N 4.979 3.241 11.819 6.961 -4.411 -1.423 C30 O8T 34 O8T C29 C27 C 0 1 N N N 3.607 3.638 11.311 5.968 -3.325 -1.005 C29 O8T 35 O8T C19 C28 C 0 1 N N N -0.057 6.197 13.633 4.895 1.774 -0.032 C19 O8T 36 O8T O O3 O 0 1 N N N -0.319 6.652 12.530 4.134 2.348 -0.781 O O8T 37 O8T C20 C29 C 0 1 N N N -0.063 8.416 14.735 6.490 3.587 -0.359 C20 O8T 38 O8T C25 C30 C 0 1 N N N -1.202 8.747 15.693 5.946 4.740 0.488 C25 O8T 39 O8T C24 C31 C 0 1 N N N -1.588 10.227 15.615 6.352 6.073 -0.143 C24 O8T 40 O8T C23 C32 C 0 1 N N N -0.406 11.101 15.199 7.879 6.162 -0.205 C23 O8T 41 O8T C22 C33 C 0 1 N N N 0.905 10.540 15.717 8.423 5.010 -1.052 C22 O8T 42 O8T C21 C34 C 0 1 N N N 1.208 9.158 15.125 8.016 3.677 -0.421 C21 O8T 43 O8T H1 H1 H 0 1 N N N -4.249 -1.642 26.186 -9.286 1.865 2.270 H1 O8T 44 O8T H2 H2 H 0 1 N N N -2.881 -2.206 28.159 -11.661 2.508 2.326 H2 O8T 45 O8T H3 H3 H 0 1 N N N -4.267 -2.057 20.835 -4.881 1.102 0.962 H3 O8T 46 O8T H4 H4 H 0 1 N N N -4.930 -0.575 19.635 -3.565 -0.429 0.148 H4 O8T 47 O8T H5 H5 H 0 1 N N N -5.995 2.107 19.158 -3.151 -3.141 -0.522 H5 O8T 48 O8T H6 H6 H 0 1 N N N -6.008 0.713 18.025 -2.922 -2.160 -1.989 H6 O8T 49 O8T H7 H7 H 0 1 N N N -2.727 1.274 19.367 -1.657 -2.915 1.372 H7 O8T 50 O8T H8 H8 H 0 1 N N N -1.980 4.760 14.709 2.815 0.437 -0.709 H8 O8T 51 O8T H9 H9 H 0 1 N N N -0.874 2.301 18.141 0.598 -2.308 2.145 H9 O8T 52 O8T H10 H10 H 0 1 N N N -3.602 3.631 15.144 1.152 0.056 -1.390 H10 O8T 53 O8T H11 H11 H 0 1 N N N 0.549 6.532 15.528 6.709 1.852 0.845 H11 O8T 54 O8T H12 H12 H 0 1 N N N -3.476 0.958 24.937 -9.189 -1.180 -1.233 H12 O8T 55 O8T H13 H13 H 0 1 N N N -3.334 1.863 23.585 -7.764 -2.006 -1.563 H13 O8T 56 O8T H14 H14 H 0 1 N N N -0.679 -1.278 23.846 -9.777 0.438 -1.731 H14 O8T 57 O8T H15 H15 H 0 1 N N N 0.668 -1.845 25.830 -12.151 1.085 -1.665 H15 O8T 58 O8T H16 H16 H 0 1 N N N -0.431 -2.301 27.984 -13.093 2.112 0.364 H16 O8T 59 O8T H17 H17 H 0 1 N N N -5.469 2.746 16.464 -1.104 -0.567 -2.148 H17 O8T 60 O8T H18 H18 H 0 1 N N N 0.923 4.475 14.385 4.497 0.557 1.676 H18 O8T 61 O8T H19 H19 H 0 1 N N N -0.915 4.072 12.022 5.422 -0.783 -0.905 H19 O8T 62 O8T H20 H20 H 0 1 N N N -0.204 2.740 12.995 6.499 -0.312 0.432 H20 O8T 63 O8T H21 H21 H 0 1 N N N 1.218 4.723 11.221 5.221 -1.770 1.977 H21 O8T 64 O8T H22 H22 H 0 1 N N N 0.982 2.961 10.960 4.143 -2.242 0.641 H22 O8T 65 O8T H23 H23 H 0 1 N N N 2.663 4.197 13.166 7.165 -2.665 0.661 H23 O8T 66 O8T H24 H24 H 0 1 N N N 1.856 2.000 13.801 6.021 -4.060 2.362 H24 O8T 67 O8T H25 H25 H 0 1 N N N 2.259 1.333 12.182 4.876 -4.631 1.124 H25 O8T 68 O8T H26 H26 H 0 1 N N N 3.944 0.639 13.802 7.903 -5.018 1.062 H26 O8T 69 O8T H27 H27 H 0 1 N N N 4.224 2.344 14.292 6.705 -6.270 1.468 H27 O8T 70 O8T H28 H28 H 0 1 N N N 4.734 1.137 11.534 7.414 -6.452 -0.901 H28 O8T 71 O8T H29 H29 H 0 1 N N N 5.976 1.595 12.749 5.690 -6.028 -0.781 H29 O8T 72 O8T H30 H30 H 0 1 N N N 5.702 3.312 10.993 7.978 -4.062 -1.245 H30 O8T 73 O8T H31 H31 H 0 1 N N N 5.276 3.928 12.625 6.833 -4.632 -2.483 H31 O8T 74 O8T H32 H32 H 0 1 N N N 3.640 4.695 11.007 4.951 -3.675 -1.183 H32 O8T 75 O8T H33 H33 H 0 1 N N N 3.363 3.013 10.440 6.149 -2.423 -1.589 H33 O8T 76 O8T H34 H34 H 0 1 N N N -0.357 8.746 13.728 6.080 3.652 -1.367 H34 O8T 77 O8T H35 H35 H 0 1 N N N -2.078 8.135 15.432 4.858 4.675 0.533 H35 O8T 78 O8T H36 H36 H 0 1 N N N -0.884 8.514 16.720 6.355 4.674 1.496 H36 O8T 79 O8T H37 H37 H 0 1 N N N -1.943 10.555 16.603 5.943 6.138 -1.151 H37 O8T 80 O8T H38 H38 H 0 1 N N N -2.396 10.346 14.878 5.965 6.893 0.461 H38 O8T 81 O8T H39 H39 H 0 1 N N N -0.366 11.150 14.101 8.168 7.112 -0.655 H39 O8T 82 O8T H40 H40 H 0 1 N N N -0.548 12.113 15.606 8.288 6.097 0.803 H40 O8T 83 O8T H41 H41 H 0 1 N N N 0.847 10.453 16.812 8.013 5.075 -2.060 H41 O8T 84 O8T H42 H42 H 0 1 N N N 1.719 11.229 15.446 9.510 5.074 -1.097 H42 O8T 85 O8T H43 H43 H 0 1 N N N 1.752 8.562 15.873 8.425 3.612 0.587 H43 O8T 86 O8T H44 H44 H 0 1 N N N 1.835 9.284 14.230 8.404 2.856 -1.025 H44 O8T 87 # # 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 O8T C29 C30 SING N N 1 O8T C29 C28 SING N N 2 O8T C27 C28 SING N N 3 O8T C27 C26 SING N N 4 O8T C30 C31 SING N N 5 O8T C31 C32 SING N N 6 O8T C28 C33 SING N N 7 O8T O C19 DOUB N N 8 O8T C26 C18 SING N N 9 O8T C33 C32 SING N N 10 O8T C19 C18 SING N N 11 O8T C19 N4 SING N N 12 O8T C18 N3 SING N N 13 O8T N4 C20 SING N N 14 O8T C20 C21 SING N N 15 O8T C20 C25 SING N N 16 O8T N3 C17 SING N N 17 O8T C21 C22 SING N N 18 O8T C23 C24 SING N N 19 O8T C23 C22 SING N N 20 O8T C24 C25 SING N N 21 O8T C17 O1 DOUB N N 22 O8T C17 C14 SING N N 23 O8T C15 C14 DOUB Y N 24 O8T C15 C16 SING Y N 25 O8T C14 C13 SING Y N 26 O8T C16 C11 DOUB Y N 27 O8T C13 C12 DOUB Y N 28 O8T C11 C12 SING Y N 29 O8T C11 C10 SING N N 30 O8T C10 N2 SING N N 31 O8T N2 C9 SING N N 32 O8T C9 O2 DOUB N N 33 O8T C9 C8 SING N N 34 O8T C6 C8 SING Y N 35 O8T C6 N1 DOUB Y N 36 O8T C8 C7 DOUB Y N 37 O8T N1 N SING Y N 38 O8T C7 N SING Y N 39 O8T C7 N5 SING N N 40 O8T N C3 SING N N 41 O8T C2 C3 DOUB Y N 42 O8T C2 C1 SING Y N 43 O8T C3 C4 SING Y N 44 O8T C1 C DOUB Y N 45 O8T C4 C5 DOUB Y N 46 O8T C C5 SING Y N 47 O8T C4 H1 SING N N 48 O8T C5 H2 SING N N 49 O8T C6 H3 SING N N 50 O8T N2 H4 SING N N 51 O8T C10 H5 SING N N 52 O8T C10 H6 SING N N 53 O8T C12 H7 SING N N 54 O8T N3 H8 SING N N 55 O8T C13 H9 SING N N 56 O8T C15 H10 SING N N 57 O8T N4 H11 SING N N 58 O8T N5 H12 SING N N 59 O8T N5 H13 SING N N 60 O8T C2 H14 SING N N 61 O8T C1 H15 SING N N 62 O8T C H16 SING N N 63 O8T C16 H17 SING N N 64 O8T C18 H18 SING N N 65 O8T C26 H19 SING N N 66 O8T C26 H20 SING N N 67 O8T C27 H21 SING N N 68 O8T C27 H22 SING N N 69 O8T C28 H23 SING N N 70 O8T C33 H24 SING N N 71 O8T C33 H25 SING N N 72 O8T C32 H26 SING N N 73 O8T C32 H27 SING N N 74 O8T C31 H28 SING N N 75 O8T C31 H29 SING N N 76 O8T C30 H30 SING N N 77 O8T C30 H31 SING N N 78 O8T C29 H32 SING N N 79 O8T C29 H33 SING N N 80 O8T C20 H34 SING N N 81 O8T C25 H35 SING N N 82 O8T C25 H36 SING N N 83 O8T C24 H37 SING N N 84 O8T C24 H38 SING N N 85 O8T C23 H39 SING N N 86 O8T C23 H40 SING N N 87 O8T C22 H41 SING N N 88 O8T C22 H42 SING N N 89 O8T C21 H43 SING N N 90 O8T C21 H44 SING N N 91 # # 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 O8T InChI InChI 1.03 "InChI=1S/C34H44N6O3/c35-31-29(23-37-40(31)28-14-8-3-9-15-28)33(42)36-22-25-16-19-26(20-17-25)32(41)39-30(21-18-24-10-4-1-5-11-24)34(43)38-27-12-6-2-7-13-27/h3,8-9,14-17,19-20,23-24,27,30H,1-2,4-7,10-13,18,21-22,35H2,(H,36,42)(H,38,43)(H,39,41)/t30-/m0/s1" O8T InChIKey InChI 1.03 PKDCKOQKRFFVGE-PMERELPUSA-N O8T SMILES_CANONICAL CACTVS 3.385 "Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC4CCCCC4)c5ccccc5" O8T SMILES CACTVS 3.385 "Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)NC4CCCCC4)c5ccccc5" O8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)NC5CCCCC5)N" O8T SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)NC5CCCCC5)N" # _pdbx_chem_comp_identifier.comp_id O8T _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-(cyclohexylamino)-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 O8T "Create component" 2020-02-24 PDBE O8T "Initial release" 2020-03-04 RCSB ##