data_O98 # _chem_comp.id O98 _chem_comp.name "5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)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 O98 _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 6Y4U _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 O98 C4 C1 C 0 1 Y N N -1.079 -1.693 25.006 -9.326 2.073 -0.540 C4 O98 1 O98 C5 C2 C 0 1 Y N N -0.436 -1.937 26.208 -10.653 2.449 -0.609 C5 O98 2 O98 C6 C3 C 0 1 Y N N -3.641 -1.622 21.720 -5.475 0.339 -0.717 C6 O98 3 O98 N1 N1 N 0 1 Y N N -3.106 -2.211 22.772 -6.586 0.952 -1.018 N1 O98 4 O98 C7 C4 C 0 1 Y N N -3.676 -0.089 23.311 -7.151 -0.667 0.411 C7 O98 5 O98 C8 C5 C 0 1 Y N N -4.011 -0.288 21.979 -5.776 -0.703 0.191 C8 O98 6 O98 N2 N2 N 0 1 N N N -4.832 0.350 19.839 -3.511 -1.560 0.481 N2 O98 7 O98 C9 C6 C 0 1 N N N -4.518 0.753 21.068 -4.821 -1.644 0.788 C9 O98 8 O98 C10 C7 C 0 1 N N N -5.246 1.273 18.792 -2.558 -2.499 1.077 C10 O98 9 O98 C11 C8 C 0 1 Y N N -4.102 1.876 18.006 -1.171 -2.193 0.575 C11 O98 10 O98 C12 C9 C 0 1 Y N N -4.349 2.505 16.807 -0.706 -2.802 -0.578 C12 O98 11 O98 N3 N3 N 0 1 N N N -1.017 4.322 14.760 3.517 -0.450 -0.182 N3 O98 12 O98 C13 C10 C 0 1 Y N N -3.320 3.036 16.053 0.562 -2.522 -1.046 C13 O98 13 O98 C14 C11 C 0 1 Y N N -1.997 2.947 16.496 1.375 -1.623 -0.355 C14 O98 14 O98 C15 C12 C 0 1 Y N N -1.751 2.324 17.709 0.900 -1.012 0.806 C15 O98 15 O98 N4 N4 N 0 1 N N N 0.176 7.105 14.833 7.134 -1.113 -0.490 N4 O98 16 O98 O2 O1 O 0 1 N N N -4.570 1.931 21.429 -5.212 -2.500 1.560 O2 O98 17 O98 N5 N5 N 0 1 N N N -3.829 1.003 24.067 -7.873 -1.508 1.232 N5 O98 18 O98 N N6 N 0 1 Y N N -3.120 -1.249 23.748 -7.645 0.349 -0.331 N O98 19 O98 C3 C13 C 0 1 Y N N -2.459 -1.527 24.985 -8.991 0.733 -0.402 C3 O98 20 O98 C2 C14 C 0 1 Y N N -3.189 -1.606 26.167 -9.993 -0.226 -0.333 C2 O98 21 O98 C1 C15 C 0 1 Y N N -2.531 -1.843 27.363 -11.318 0.155 -0.403 C1 O98 22 O98 C C16 C 0 1 Y N N -1.159 -2.009 27.385 -11.648 1.492 -0.534 C O98 23 O98 C16 C17 C 0 1 Y N N -2.786 1.799 18.453 -0.369 -1.301 1.264 C16 O98 24 O98 C17 C18 C 0 1 N N N -0.809 3.398 15.705 2.734 -1.319 -0.851 C17 O98 25 O98 O1 O2 O 0 1 N N N 0.297 2.898 15.914 3.145 -1.852 -1.863 O1 O98 26 O98 C18 C19 C 0 1 N N S 0.037 4.856 13.917 4.864 -0.148 -0.673 C18 O98 27 O98 C19 C20 C 0 1 N N N -0.086 6.359 13.759 5.829 -1.187 -0.163 C19 O98 28 O98 O O3 O 0 1 N N N -0.413 6.820 12.682 5.431 -2.091 0.542 O O98 29 O98 C20 C21 C 0 1 N N N 0.002 8.560 14.874 8.072 -2.123 0.006 C20 O98 30 O98 C23 C22 C 0 1 N N N -0.829 8.983 16.084 9.273 -2.211 -0.938 C23 O98 31 O98 C24 C23 C 0 1 N N N -2.001 8.144 16.364 8.812 -2.723 -2.304 C24 O98 32 O98 C21 C24 C 0 1 N N N 1.352 9.269 15.038 8.551 -1.731 1.405 C21 O98 33 O98 C22 C25 C 0 1 N N N 2.207 9.185 13.811 7.370 -1.765 2.377 C22 O98 34 O98 C25 C26 C 0 1 N N N -0.036 4.275 12.520 5.291 1.233 -0.174 C25 O98 35 O98 C26 C27 C 0 1 N N N 0.886 3.195 12.046 4.387 2.301 -0.792 C26 O98 36 O98 C27 C28 C 0 1 N N N 2.350 3.246 12.551 4.814 3.683 -0.293 C27 O98 37 O98 C32 C29 C 0 1 N N N 3.312 3.627 11.423 4.578 3.776 1.216 C32 O98 38 O98 C31 C30 C 0 1 N N N 4.778 3.450 11.797 5.006 5.158 1.715 C31 O98 39 O98 C30 C31 C 0 1 N N N 5.053 2.046 12.277 4.184 6.234 1.003 C30 O98 40 O98 C29 C32 C 0 1 N N N 4.186 1.716 13.463 4.420 6.141 -0.506 C29 O98 41 O98 C28 C33 C 0 1 N N N 2.711 1.877 13.119 3.993 4.759 -1.005 C28 O98 42 O98 H1 H1 H 0 1 N N N -0.511 -1.632 24.089 -8.549 2.821 -0.599 H1 O98 43 O98 H2 H2 H 0 1 N N N 0.635 -2.072 26.226 -10.914 3.491 -0.721 H2 O98 44 O98 H3 H3 H 0 1 N N N -3.780 -2.109 20.766 -4.495 0.582 -1.100 H3 O98 45 O98 H4 H4 H 0 1 N N N -4.782 -0.626 19.626 -3.200 -0.878 -0.134 H4 O98 46 O98 H5 H5 H 0 1 N N N -5.813 2.092 19.259 -2.581 -2.401 2.162 H5 O98 47 O98 H6 H6 H 0 1 N N N -5.897 0.730 18.091 -2.829 -3.518 0.799 H6 O98 48 O98 H7 H7 H 0 1 N N N -5.365 2.585 16.449 -1.336 -3.498 -1.112 H7 O98 49 O98 H8 H8 H 0 1 N N N -1.948 4.663 14.627 3.189 -0.024 0.626 H8 O98 50 O98 H9 H9 H 0 1 N N N -3.539 3.523 15.115 0.924 -2.998 -1.945 H9 O98 51 O98 H10 H10 H 0 1 N N N -0.738 2.249 18.075 1.524 -0.315 1.346 H10 O98 52 O98 H11 H11 H 0 1 N N N 0.510 6.646 15.656 7.452 -0.390 -1.053 H11 O98 53 O98 H12 H12 H 0 1 N N N -3.485 0.822 24.989 -8.833 -1.398 1.317 H12 O98 54 O98 H13 H13 H 0 1 N N N -3.317 1.762 23.664 -7.420 -2.210 1.725 H13 O98 55 O98 H14 H14 H 0 1 N N N -4.262 -1.483 26.152 -9.736 -1.270 -0.226 H14 O98 56 O98 H15 H15 H 0 1 N N N -3.093 -1.898 28.283 -12.098 -0.590 -0.349 H15 O98 57 O98 H16 H16 H 0 1 N N N -0.652 -2.195 28.320 -12.686 1.788 -0.588 H16 O98 58 O98 H17 H17 H 0 1 N N N -2.572 1.321 19.397 -0.740 -0.826 2.161 H17 O98 59 O98 H18 H18 H 0 1 N N N 1.019 4.621 14.352 4.863 -0.157 -1.763 H18 O98 60 O98 H19 H19 H 0 1 N N N -0.486 8.912 13.953 7.574 -3.091 0.051 H19 O98 61 O98 H20 H20 H 0 1 N N N -0.176 8.961 16.969 9.719 -1.223 -1.052 H20 O98 62 O98 H21 H21 H 0 1 N N N -1.180 10.011 15.913 10.012 -2.897 -0.523 H21 O98 63 O98 H22 H22 H 0 1 N N N -2.527 8.532 17.249 8.073 -2.037 -2.718 H22 O98 64 O98 H23 H23 H 0 1 N N N -2.679 8.161 15.498 9.667 -2.785 -2.977 H23 O98 65 O98 H24 H24 H 0 1 N N N -1.675 7.111 16.555 8.366 -3.711 -2.190 H24 O98 66 O98 H25 H25 H 0 1 N N N 1.893 8.804 15.875 9.315 -2.434 1.738 H25 O98 67 O98 H26 H26 H 0 1 N N N 1.166 10.329 15.265 8.970 -0.725 1.378 H26 O98 68 O98 H27 H27 H 0 1 N N N 3.157 9.709 13.989 6.606 -1.062 2.044 H27 O98 69 O98 H28 H28 H 0 1 N N N 2.409 8.129 13.577 6.950 -2.770 2.405 H28 O98 70 O98 H29 H29 H 0 1 N N N 1.682 9.654 12.966 7.711 -1.485 3.374 H29 O98 71 O98 H30 H30 H 0 1 N N N 0.105 5.120 11.830 5.207 1.270 0.912 H30 O98 72 O98 H31 H31 H 0 1 N N N -1.055 3.877 12.408 6.325 1.421 -0.464 H31 O98 73 O98 H32 H32 H 0 1 N N N 0.459 2.232 12.363 4.471 2.265 -1.878 H32 O98 74 O98 H33 H33 H 0 1 N N N 0.913 3.240 10.947 3.353 2.114 -0.502 H33 O98 75 O98 H34 H34 H 0 1 N N N 2.422 3.997 13.351 5.873 3.834 -0.505 H34 O98 76 O98 H35 H35 H 0 1 N N N 3.143 4.682 11.161 3.520 3.625 1.428 H35 O98 77 O98 H36 H36 H 0 1 N N N 3.095 2.994 10.550 5.163 3.009 1.723 H36 O98 78 O98 H37 H37 H 0 1 N N N 5.401 3.656 10.914 4.837 5.224 2.790 H37 O98 79 O98 H38 H38 H 0 1 N N N 5.032 4.159 12.598 6.064 5.309 1.503 H38 O98 80 O98 H39 H39 H 0 1 N N N 4.839 1.337 11.464 3.126 6.083 1.214 H39 O98 81 O98 H40 H40 H 0 1 N N N 6.111 1.963 12.567 4.489 7.218 1.358 H40 O98 82 O98 H41 H41 H 0 1 N N N 4.373 0.676 13.768 3.835 6.908 -1.014 H41 O98 83 O98 H42 H42 H 0 1 N N N 4.438 2.392 14.293 5.479 6.292 -0.718 H42 O98 84 O98 H43 H43 H 0 1 N N N 2.123 1.717 14.035 4.161 4.693 -2.080 H43 O98 85 O98 H44 H44 H 0 1 N N N 2.445 1.113 12.374 2.934 4.608 -0.793 H44 O98 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 O98 C32 C31 SING N N 1 O98 C32 C27 SING N N 2 O98 C31 C30 SING N N 3 O98 C26 C25 SING N N 4 O98 C26 C27 SING N N 5 O98 C30 C29 SING N N 6 O98 C25 C18 SING N N 7 O98 C27 C28 SING N N 8 O98 O C19 DOUB N N 9 O98 C28 C29 SING N N 10 O98 C19 C18 SING N N 11 O98 C19 N4 SING N N 12 O98 C22 C21 SING N N 13 O98 C18 N3 SING N N 14 O98 N3 C17 SING N N 15 O98 N4 C20 SING N N 16 O98 C20 C21 SING N N 17 O98 C20 C23 SING N N 18 O98 C17 O1 DOUB N N 19 O98 C17 C14 SING N N 20 O98 C13 C14 DOUB Y N 21 O98 C13 C12 SING Y N 22 O98 C23 C24 SING N N 23 O98 C14 C15 SING Y N 24 O98 C12 C11 DOUB Y N 25 O98 C15 C16 DOUB Y N 26 O98 C11 C16 SING Y N 27 O98 C11 C10 SING N N 28 O98 C10 N2 SING N N 29 O98 N2 C9 SING N N 30 O98 C9 O2 DOUB N N 31 O98 C9 C8 SING N N 32 O98 C6 C8 SING Y N 33 O98 C6 N1 DOUB Y N 34 O98 C8 C7 DOUB Y N 35 O98 N1 N SING Y N 36 O98 C7 N SING Y N 37 O98 C7 N5 SING N N 38 O98 N C3 SING N N 39 O98 C3 C4 DOUB Y N 40 O98 C3 C2 SING Y N 41 O98 C4 C5 SING Y N 42 O98 C2 C1 DOUB Y N 43 O98 C5 C DOUB Y N 44 O98 C1 C SING Y N 45 O98 C4 H1 SING N N 46 O98 C5 H2 SING N N 47 O98 C6 H3 SING N N 48 O98 N2 H4 SING N N 49 O98 C10 H5 SING N N 50 O98 C10 H6 SING N N 51 O98 C12 H7 SING N N 52 O98 N3 H8 SING N N 53 O98 C13 H9 SING N N 54 O98 C15 H10 SING N N 55 O98 N4 H11 SING N N 56 O98 N5 H12 SING N N 57 O98 N5 H13 SING N N 58 O98 C2 H14 SING N N 59 O98 C1 H15 SING N N 60 O98 C H16 SING N N 61 O98 C16 H17 SING N N 62 O98 C18 H18 SING N N 63 O98 C20 H19 SING N N 64 O98 C23 H20 SING N N 65 O98 C23 H21 SING N N 66 O98 C24 H22 SING N N 67 O98 C24 H23 SING N N 68 O98 C24 H24 SING N N 69 O98 C21 H25 SING N N 70 O98 C21 H26 SING N N 71 O98 C22 H27 SING N N 72 O98 C22 H28 SING N N 73 O98 C22 H29 SING N N 74 O98 C25 H30 SING N N 75 O98 C25 H31 SING N N 76 O98 C26 H32 SING N N 77 O98 C26 H33 SING N N 78 O98 C27 H34 SING N N 79 O98 C32 H35 SING N N 80 O98 C32 H36 SING N N 81 O98 C31 H37 SING N N 82 O98 C31 H38 SING N N 83 O98 C30 H39 SING N N 84 O98 C30 H40 SING N N 85 O98 C29 H41 SING N N 86 O98 C29 H42 SING N N 87 O98 C28 H43 SING N N 88 O98 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 O98 InChI InChI 1.03 "InChI=1S/C33H44N6O3/c1-3-26(4-2)37-33(42)29(20-17-23-11-7-5-8-12-23)38-31(40)25-18-15-24(16-19-25)21-35-32(41)28-22-36-39(30(28)34)27-13-9-6-10-14-27/h6,9-10,13-16,18-19,22-23,26,29H,3-5,7-8,11-12,17,20-21,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40)/t29-/m0/s1" O98 InChIKey InChI 1.03 JZQSHIUOCIDLSA-LJAQVGFWSA-N O98 SMILES_CANONICAL CACTVS 3.385 "CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" O98 SMILES CACTVS 3.385 "CCC(CC)NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" O98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" O98 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)NC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id O98 _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-oxidanylidene-1-(pentan-3-ylamino)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 O98 "Create component" 2020-02-24 PDBE O98 "Initial release" 2020-03-04 RCSB ##