data_O8W # _chem_comp.id O8W _chem_comp.name "5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-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 "C32 H42 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 558.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O8W _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 6Y4T _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 O8W C4 C1 C 0 1 Y N N -3.101 -1.674 26.068 -9.814 0.334 1.414 C4 O8W 1 O8W C5 C2 C 0 1 Y N N -2.482 -1.870 27.292 -11.133 0.093 1.745 C5 O8W 2 O8W C6 C3 C 0 1 Y N N -3.420 -1.558 21.638 -5.551 -0.798 0.221 C6 O8W 3 O8W N1 N1 N 0 1 Y N N -2.839 -2.117 22.682 -6.659 -1.361 0.617 N1 O8W 4 O8W C7 C4 C 0 1 Y N N -3.610 -0.068 23.261 -7.206 0.727 0.047 C7 O8W 5 O8W C8 C5 C 0 1 Y N N -3.913 -0.267 21.923 -5.841 0.535 -0.155 C8 O8W 6 O8W N2 N2 N 0 1 N N N -4.831 0.369 19.810 -3.586 1.199 -0.805 N2 O8W 7 O8W C9 C6 C 0 1 N N N -4.514 0.760 21.045 -4.885 1.527 -0.660 C9 O8W 8 O8W C10 C7 C 0 1 N N N -5.267 1.305 18.783 -2.632 2.189 -1.309 C10 O8W 9 O8W C11 C8 C 0 1 Y N N -4.137 1.935 18.003 -1.258 1.574 -1.376 C11 O8W 10 O8W C12 C9 C 0 1 Y N N -2.826 1.876 18.450 -0.846 0.930 -2.529 C12 O8W 11 O8W N3 N3 N 0 1 N N N -1.081 4.406 14.760 3.441 -0.080 -0.501 N3 O8W 12 O8W C13 C10 C 0 1 Y N N -1.795 2.408 17.706 0.410 0.365 -2.597 C13 O8W 13 O8W C14 C11 C 0 1 Y N N -2.043 3.007 16.484 1.268 0.445 -1.498 C14 O8W 14 O8W C15 C12 C 0 1 Y N N -3.362 3.092 16.044 0.847 1.096 -0.338 C15 O8W 15 O8W N4 N4 N 0 1 N N N -0.129 7.115 14.800 5.805 -2.899 -0.201 N4 O8W 16 O8W O2 O1 O 0 1 N N N -4.658 1.918 21.449 -5.266 2.647 -0.948 O2 O8W 17 O8W N5 N5 N 0 1 N N N -3.854 0.992 24.043 -7.916 1.886 -0.192 N5 O8W 18 O8W N N6 N 0 1 Y N N -2.955 -1.182 23.680 -7.705 -0.437 0.520 N O8W 19 O8W C3 C13 C 0 1 Y N N -2.326 -1.439 24.935 -9.044 -0.678 0.856 C3 O8W 20 O8W C2 C14 C 0 1 Y N N -0.941 -1.405 25.031 -9.603 -1.929 0.632 C2 O8W 21 O8W C1 C15 C 0 1 Y N N -0.336 -1.600 26.262 -10.923 -2.164 0.965 C1 O8W 22 O8W C C16 C 0 1 Y N N -1.104 -1.834 27.391 -11.686 -1.156 1.526 C O8W 23 O8W C16 C17 C 0 1 Y N N -4.390 2.559 16.797 -0.411 1.661 -0.285 C16 O8W 24 O8W C17 C18 C 0 1 N N N -0.873 3.451 15.675 2.616 -0.159 -1.564 C17 O8W 25 O8W O1 O2 O 0 1 N N N 0.229 2.945 15.841 2.979 -0.726 -2.575 O1 O8W 26 O8W C18 C19 C 0 1 N N S -0.034 4.857 13.875 4.777 -0.679 -0.566 C18 O8W 27 O8W C19 C20 C 0 1 N N N -0.174 6.380 13.684 4.691 -2.140 -0.208 C19 O8W 28 O8W O O3 O 0 1 N N N -0.351 6.867 12.579 3.619 -2.633 0.073 O O8W 29 O8W C20 C21 C 0 1 N N S -0.639 8.488 14.840 5.721 -4.319 0.147 C20 O8W 30 O8W C23 C22 C 0 1 N N N -1.336 8.801 16.159 5.355 -5.129 -1.099 C23 O8W 31 O8W C21 C23 C 0 1 N N N 0.587 9.363 14.566 7.073 -4.794 0.684 C21 O8W 32 O8W C22 C24 C 0 1 N N N 1.531 9.426 15.693 7.381 -4.073 1.998 C22 O8W 33 O8W C24 C25 C 0 1 N N N -0.018 3.991 12.606 5.703 0.034 0.422 C24 O8W 34 O8W C25 C26 C 0 1 N N N 1.243 4.197 11.790 5.890 1.489 -0.014 C25 O8W 35 O8W C26 C27 C 0 1 N N N 2.401 3.196 11.924 6.816 2.202 0.974 C26 O8W 36 O8W C30 C28 C 0 1 N N N 2.596 2.653 13.336 6.904 3.686 0.611 C30 O8W 37 O8W C31 C29 C 0 1 N N N 3.760 1.669 13.480 7.830 4.398 1.598 C31 O8W 38 O8W C29 C30 C 0 1 N N N 4.766 1.793 12.362 9.225 3.774 1.531 C29 O8W 39 O8W C28 C31 C 0 1 N N N 4.970 3.232 11.970 9.138 2.290 1.894 C28 O8W 40 O8W C27 C32 C 0 1 N N N 3.693 3.847 11.417 8.211 1.577 0.906 C27 O8W 41 O8W H1 H1 H 0 1 N N N -4.178 -1.703 25.993 -9.383 1.309 1.585 H1 O8W 42 O8W H2 H2 H 0 1 N N N -3.079 -2.052 28.173 -11.734 0.881 2.175 H2 O8W 43 O8W H3 H3 H 0 1 N N N -3.508 -2.035 20.673 -4.579 -1.268 0.189 H3 O8W 44 O8W H4 H4 H 0 1 N N N -4.767 -0.602 19.581 -3.283 0.306 -0.575 H4 O8W 45 O8W H5 H5 H 0 1 N N N -5.841 2.108 19.269 -2.935 2.511 -2.306 H5 O8W 46 O8W H6 H6 H 0 1 N N N -5.916 0.766 18.077 -2.613 3.049 -0.640 H6 O8W 47 O8W H7 H7 H 0 1 N N N -2.609 1.405 19.397 -1.511 0.869 -3.378 H7 O8W 48 O8W H8 H8 H 0 1 N N N -1.989 4.819 14.688 3.151 0.372 0.306 H8 O8W 49 O8W H9 H9 H 0 1 N N N -0.783 2.357 18.081 0.730 -0.138 -3.497 H9 O8W 50 O8W H10 H10 H 0 1 N N N -3.583 3.579 15.106 1.505 1.161 0.516 H10 O8W 51 O8W H11 H11 H 0 1 N N N 0.263 6.717 15.629 6.662 -2.504 -0.426 H11 O8W 52 O8W H12 H12 H 0 1 N N N -3.506 0.815 24.963 -8.869 1.916 -0.018 H12 O8W 53 O8W H13 H13 H 0 1 N N N -3.399 1.798 23.664 -7.460 2.671 -0.534 H13 O8W 54 O8W H14 H14 H 0 1 N N N -0.339 -1.228 24.152 -9.007 -2.718 0.198 H14 O8W 55 O8W H15 H15 H 0 1 N N N 0.741 -1.569 26.342 -11.358 -3.137 0.791 H15 O8W 56 O8W H16 H16 H 0 1 N N N -0.626 -1.988 28.347 -12.717 -1.342 1.785 H16 O8W 57 O8W H17 H17 H 0 1 N N N -5.406 2.631 16.438 -0.737 2.166 0.612 H17 O8W 58 O8W H18 H18 H 0 1 N N N 0.928 4.691 14.382 5.173 -0.574 -1.576 H18 O8W 59 O8W H19 H19 H 0 1 N N N -1.359 8.632 14.021 4.956 -4.462 0.910 H19 O8W 60 O8W H20 H20 H 0 1 N N N -2.202 8.135 16.284 6.119 -4.986 -1.863 H20 O8W 61 O8W H21 H21 H 0 1 N N N -0.633 8.647 16.991 5.292 -6.186 -0.840 H21 O8W 62 O8W H22 H22 H 0 1 N N N -1.676 9.847 16.155 4.392 -4.791 -1.482 H22 O8W 63 O8W H23 H23 H 0 1 N N N 1.116 8.956 13.692 7.037 -5.869 0.859 H23 O8W 64 O8W H24 H24 H 0 1 N N N 0.243 10.384 14.344 7.852 -4.570 -0.045 H24 O8W 65 O8W H25 H25 H 0 1 N N N 2.382 10.069 15.424 7.416 -2.998 1.823 H25 O8W 66 O8W H26 H26 H 0 1 N N N 1.022 9.842 16.575 6.602 -4.297 2.727 H26 O8W 67 O8W H27 H27 H 0 1 N N N 1.895 8.414 15.923 8.344 -4.411 2.381 H27 O8W 68 O8W H28 H28 H 0 1 N N N -0.888 4.254 11.986 5.263 0.007 1.418 H28 O8W 69 O8W H29 H29 H 0 1 N N N -0.082 2.932 12.898 6.671 -0.467 0.438 H29 O8W 70 O8W H30 H30 H 0 1 N N N 1.642 5.186 12.061 6.331 1.517 -1.010 H30 O8W 71 O8W H31 H31 H 0 1 N N N 0.943 4.200 10.732 4.922 1.990 -0.030 H31 O8W 72 O8W H32 H32 H 0 1 N N N 2.179 2.343 11.266 6.420 2.098 1.984 H32 O8W 73 O8W H33 H33 H 0 1 N N N 2.779 3.503 14.009 7.300 3.790 -0.399 H33 O8W 74 O8W H34 H34 H 0 1 N N N 1.672 2.139 13.638 5.910 4.131 0.659 H34 O8W 75 O8W H35 H35 H 0 1 N N N 3.358 0.645 13.480 7.892 5.456 1.339 H35 O8W 76 O8W H36 H36 H 0 1 N N N 4.269 1.863 14.435 7.434 4.294 2.608 H36 O8W 77 O8W H37 H37 H 0 1 N N N 4.403 1.231 11.489 9.621 3.878 0.521 H37 O8W 78 O8W H38 H38 H 0 1 N N N 5.726 1.372 12.695 9.885 4.282 2.234 H38 O8W 79 O8W H39 H39 H 0 1 N N N 5.754 3.285 11.200 10.131 1.845 1.845 H39 O8W 80 O8W H40 H40 H 0 1 N N N 5.287 3.802 12.856 8.741 2.186 2.904 H40 O8W 81 O8W H41 H41 H 0 1 N N N 3.715 3.757 10.321 8.149 0.520 1.165 H41 O8W 82 O8W H42 H42 H 0 1 N N N 3.675 4.910 11.698 8.608 1.681 -0.104 H42 O8W 83 # # 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 O8W C27 C26 SING N N 1 O8W C27 C28 SING N N 2 O8W C25 C26 SING N N 3 O8W C25 C24 SING N N 4 O8W C26 C30 SING N N 5 O8W C28 C29 SING N N 6 O8W C29 C31 SING N N 7 O8W O C19 DOUB N N 8 O8W C24 C18 SING N N 9 O8W C30 C31 SING N N 10 O8W C19 C18 SING N N 11 O8W C19 N4 SING N N 12 O8W C18 N3 SING N N 13 O8W C21 C20 SING N N 14 O8W C21 C22 SING N N 15 O8W N3 C17 SING N N 16 O8W N4 C20 SING N N 17 O8W C20 C23 SING N N 18 O8W C17 O1 DOUB N N 19 O8W C17 C14 SING N N 20 O8W C15 C14 DOUB Y N 21 O8W C15 C16 SING Y N 22 O8W C14 C13 SING Y N 23 O8W C16 C11 DOUB Y N 24 O8W C13 C12 DOUB Y N 25 O8W C11 C12 SING Y N 26 O8W C11 C10 SING N N 27 O8W C10 N2 SING N N 28 O8W N2 C9 SING N N 29 O8W C9 O2 DOUB N N 30 O8W C9 C8 SING N N 31 O8W C6 C8 SING Y N 32 O8W C6 N1 DOUB Y N 33 O8W C8 C7 DOUB Y N 34 O8W N1 N SING Y N 35 O8W C7 N SING Y N 36 O8W C7 N5 SING N N 37 O8W N C3 SING N N 38 O8W C3 C2 DOUB Y N 39 O8W C3 C4 SING Y N 40 O8W C2 C1 SING Y N 41 O8W C4 C5 DOUB Y N 42 O8W C1 C DOUB Y N 43 O8W C5 C SING Y N 44 O8W C4 H1 SING N N 45 O8W C5 H2 SING N N 46 O8W C6 H3 SING N N 47 O8W N2 H4 SING N N 48 O8W C10 H5 SING N N 49 O8W C10 H6 SING N N 50 O8W C12 H7 SING N N 51 O8W N3 H8 SING N N 52 O8W C13 H9 SING N N 53 O8W C15 H10 SING N N 54 O8W N4 H11 SING N N 55 O8W N5 H12 SING N N 56 O8W N5 H13 SING N N 57 O8W C2 H14 SING N N 58 O8W C1 H15 SING N N 59 O8W C H16 SING N N 60 O8W C16 H17 SING N N 61 O8W C18 H18 SING N N 62 O8W C20 H19 SING N N 63 O8W C23 H20 SING N N 64 O8W C23 H21 SING N N 65 O8W C23 H22 SING N N 66 O8W C21 H23 SING N N 67 O8W C21 H24 SING N N 68 O8W C22 H25 SING N N 69 O8W C22 H26 SING N N 70 O8W C22 H27 SING N N 71 O8W C24 H28 SING N N 72 O8W C24 H29 SING N N 73 O8W C25 H30 SING N N 74 O8W C25 H31 SING N N 75 O8W C26 H32 SING N N 76 O8W C30 H33 SING N N 77 O8W C30 H34 SING N N 78 O8W C31 H35 SING N N 79 O8W C31 H36 SING N N 80 O8W C29 H37 SING N N 81 O8W C29 H38 SING N N 82 O8W C28 H39 SING N N 83 O8W C28 H40 SING N N 84 O8W C27 H41 SING N N 85 O8W C27 H42 SING N N 86 # # 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 O8W InChI InChI 1.03 "InChI=1S/C32H42N6O3/c1-3-22(2)36-32(41)28(19-16-23-10-6-4-7-11-23)37-30(39)25-17-14-24(15-18-25)20-34-31(40)27-21-35-38(29(27)33)26-12-8-5-9-13-26/h5,8-9,12-15,17-18,21-23,28H,3-4,6-7,10-11,16,19-20,33H2,1-2H3,(H,34,40)(H,36,41)(H,37,39)/t22-,28-/m0/s1" O8W InChIKey InChI 1.03 XHAOZPSJXRBUJD-DWACAAAGSA-N O8W SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" O8W SMILES CACTVS 3.385 "CC[CH](C)NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" O8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" O8W SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C)NC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id O8W _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})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-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 O8W "Create component" 2020-02-24 PDBE O8W "Initial release" 2020-03-04 RCSB ##