data_OU2 # _chem_comp.id OU2 _chem_comp.name "5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-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 "C30 H38 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-05 _chem_comp.pdbx_modified_date 2020-04-10 _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 530.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OU2 _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 6YK7 _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 OU2 C4 C1 C 0 1 Y N N -2.597 35.189 25.828 -9.313 0.702 1.291 C4 OU2 1 OU2 C5 C2 C 0 1 Y N N -1.922 35.093 27.033 -10.640 0.582 1.654 C5 OU2 2 OU2 C6 C3 C 0 1 Y N N -3.358 35.364 21.526 -5.111 -0.813 0.328 C6 OU2 3 OU2 N1 N1 N 0 1 Y N N -2.748 34.808 22.564 -6.241 -1.247 0.812 N1 OU2 4 OU2 C7 C4 C 0 1 Y N N -3.185 36.986 23.020 -6.696 0.732 -0.114 C7 OU2 5 OU2 C8 C5 C 0 1 Y N N -3.652 36.729 21.742 -5.342 0.447 -0.275 C8 OU2 6 OU2 N2 N2 N 0 1 N N N -4.659 37.419 19.707 -3.062 0.884 -1.023 N2 OU2 7 OU2 C9 C6 C 0 1 N N N -4.235 37.794 20.908 -4.345 1.291 -0.942 C9 OU2 8 OU2 C10 C7 C 0 1 N N N -5.140 38.363 18.711 -2.066 1.728 -1.689 C10 OU2 9 OU2 C11 C8 C 0 1 Y N N -4.042 38.919 17.836 -0.722 1.049 -1.642 C11 OU2 10 OU2 C12 C9 C 0 1 Y N N -2.696 38.749 18.150 -0.345 0.196 -2.665 C12 OU2 11 OU2 N3 N3 N 0 1 N N N -1.149 41.503 14.504 3.902 -0.639 -0.477 N3 OU2 12 OU2 C13 C10 C 0 1 Y N N -1.709 39.313 17.370 0.885 -0.428 -2.628 C13 OU2 13 OU2 C14 C11 C 0 1 Y N N -2.033 40.057 16.242 1.750 -0.198 -1.558 C14 OU2 14 OU2 C15 C12 C 0 1 Y N N -3.385 40.225 15.924 1.364 0.664 -0.530 C15 OU2 15 OU2 N4 N4 N 0 1 N N N -0.190 44.289 14.758 6.137 -3.466 0.318 N4 OU2 16 OU2 O2 O1 O 0 1 N N N -4.270 38.967 21.313 -4.675 2.360 -1.422 O2 OU2 17 OU2 N5 N5 N 0 1 N N N -3.295 38.098 23.745 -7.353 1.863 -0.554 N5 OU2 18 OU2 N N6 N 0 1 Y N N -2.630 35.831 23.474 -7.245 -0.308 0.552 N OU2 19 OU2 C3 C13 C 0 1 Y N N -1.915 35.598 24.689 -8.592 -0.426 0.920 C3 OU2 20 OU2 C2 C14 C 0 1 Y N N -0.558 35.877 24.753 -9.208 -1.670 0.916 C2 OU2 21 OU2 C1 C15 C 0 1 Y N N 0.106 35.773 25.964 -10.535 -1.783 1.280 C1 OU2 22 OU2 C C16 C 0 1 Y N N -0.578 35.391 27.105 -11.249 -0.659 1.654 C OU2 23 OU2 C16 C17 C 0 1 Y N N -4.366 39.656 16.712 0.133 1.286 -0.581 C16 OU2 24 OU2 C17 C18 C 0 1 N N N -0.888 40.580 15.436 3.069 -0.864 -1.512 C17 OU2 25 OU2 O1 O2 O 0 1 N N N 0.240 40.137 15.624 3.402 -1.614 -2.408 O1 OU2 26 OU2 C18 C19 C 0 1 N N S -0.120 42.120 13.680 5.209 -1.299 -0.431 C18 OU2 27 OU2 C19 C20 C 0 1 N N N -0.316 43.634 13.614 5.058 -2.671 0.175 C19 OU2 28 OU2 O O3 O 0 1 N N N -0.629 44.174 12.558 3.967 -3.058 0.534 O OU2 29 OU2 C20 C21 C 0 1 N N N -0.694 45.630 15.028 5.990 -4.799 0.907 C20 OU2 30 OU2 C21 C22 C 0 1 N N N 0.416 46.605 15.037 7.355 -5.489 0.955 C21 OU2 31 OU2 C22 C23 C 0 1 N N N -0.132 41.563 12.261 6.171 -0.468 0.420 C22 OU2 32 OU2 C23 C24 C 0 1 N N N 0.585 40.257 12.059 6.421 0.879 -0.261 C23 OU2 33 OU2 C24 C25 C 0 1 N N N 2.099 40.289 12.382 7.383 1.710 0.590 C24 OU2 34 OU2 C27 C26 C 0 1 N N N 2.571 38.928 12.872 7.731 3.003 -0.150 C27 OU2 35 OU2 C28 C27 C 0 1 N N N 4.071 38.866 13.152 8.693 3.835 0.702 C28 OU2 36 OU2 C29 C28 C 0 1 N N N 4.870 39.318 11.949 8.029 4.174 2.038 C29 OU2 37 OU2 C26 C29 C 0 1 N N N 4.435 40.702 11.499 7.681 2.880 2.777 C26 OU2 38 OU2 C25 C30 C 0 1 N N N 2.940 40.735 11.192 6.719 2.049 1.926 C25 OU2 39 OU2 H1 H1 H 0 1 N N N -3.648 34.947 25.774 -8.837 1.671 1.291 H1 OU2 40 OU2 H2 H2 H 0 1 N N N -2.451 34.783 27.922 -11.202 1.459 1.939 H2 OU2 41 OU2 H3 H3 H 0 1 N N N -3.603 34.833 20.618 -4.161 -1.324 0.382 H3 OU2 42 OU2 H4 H4 H 0 1 N N N -4.647 36.446 19.478 -2.799 0.033 -0.640 H4 OU2 43 OU2 H5 H5 H 0 1 N N N -5.630 39.200 19.231 -2.359 1.884 -2.727 H5 OU2 44 OU2 H6 H6 H 0 1 N N N -5.872 37.851 18.069 -2.006 2.689 -1.179 H6 OU2 45 OU2 H7 H7 H 0 1 N N N -2.421 38.167 19.017 -1.015 0.019 -3.493 H7 OU2 46 OU2 H8 H8 H 0 1 N N N -2.099 41.783 14.366 3.636 -0.040 0.238 H8 OU2 47 OU2 H9 H9 H 0 1 N N N -0.672 39.175 17.639 1.177 -1.094 -3.427 H9 OU2 48 OU2 H10 H10 H 0 1 N N N -3.664 40.804 15.056 2.028 0.847 0.302 H10 OU2 49 OU2 H11 H11 H 0 1 N N N 0.292 43.824 15.500 7.010 -3.156 0.031 H11 OU2 50 OU2 H12 H12 H 0 1 N N N -2.850 37.964 24.631 -8.304 1.966 -0.391 H12 OU2 51 OU2 H13 H13 H 0 1 N N N -2.855 38.855 23.262 -6.865 2.555 -1.026 H13 OU2 52 OU2 H14 H14 H 0 1 N N N -0.022 36.174 23.864 -8.649 -2.548 0.628 H14 OU2 53 OU2 H15 H15 H 0 1 N N N 1.162 35.991 26.018 -11.015 -2.750 1.277 H15 OU2 54 OU2 H16 H16 H 0 1 N N N -0.060 35.326 28.050 -12.287 -0.750 1.938 H16 OU2 55 OU2 H17 H17 H 0 1 N N N -5.404 39.789 16.446 -0.166 1.954 0.214 H17 OU2 56 OU2 H18 H18 H 0 1 N N N 0.867 41.919 14.122 5.605 -1.390 -1.443 H18 OU2 57 OU2 H19 H19 H 0 1 N N N -1.416 45.910 14.247 5.594 -4.708 1.919 H19 OU2 58 OU2 H20 H20 H 0 1 N N N -1.193 45.639 16.008 5.305 -5.391 0.301 H20 OU2 59 OU2 H21 H21 H 0 1 N N N 0.020 47.611 15.242 7.247 -6.481 1.393 H21 OU2 60 OU2 H22 H22 H 0 1 N N N 1.139 46.330 15.819 7.751 -5.580 -0.057 H22 OU2 61 OU2 H23 H23 H 0 1 N N N 0.916 46.600 14.057 8.041 -4.897 1.561 H23 OU2 62 OU2 H24 H24 H 0 1 N N N 0.336 42.309 11.603 5.734 -0.302 1.404 H24 OU2 63 OU2 H25 H25 H 0 1 N N N -1.182 41.420 11.965 7.115 -1.002 0.527 H25 OU2 64 OU2 H26 H26 H 0 1 N N N 0.113 39.504 12.707 6.858 0.713 -1.246 H26 OU2 65 OU2 H27 H27 H 0 1 N N N 0.466 39.961 11.006 5.477 1.413 -0.369 H27 OU2 66 OU2 H28 H28 H 0 1 N N N 2.251 41.014 13.195 8.293 1.139 0.771 H28 OU2 67 OU2 H29 H29 H 0 1 N N N 2.033 38.687 13.801 8.204 2.762 -1.101 H29 OU2 68 OU2 H30 H30 H 0 1 N N N 2.329 38.179 12.104 6.820 3.575 -0.331 H30 OU2 69 OU2 H31 H31 H 0 1 N N N 4.348 37.830 13.398 9.603 3.264 0.883 H31 OU2 70 OU2 H32 H32 H 0 1 N N N 4.304 39.521 14.005 8.941 4.756 0.175 H32 OU2 71 OU2 H33 H33 H 0 1 N N N 4.715 38.606 11.125 8.714 4.766 2.644 H33 OU2 72 OU2 H34 H34 H 0 1 N N N 5.937 39.344 12.215 7.118 4.745 1.856 H34 OU2 73 OU2 H35 H35 H 0 1 N N N 4.994 40.977 10.593 8.591 2.309 2.959 H35 OU2 74 OU2 H36 H36 H 0 1 N N N 4.654 41.425 12.299 7.207 3.122 3.729 H36 OU2 75 OU2 H37 H37 H 0 1 N N N 2.656 41.763 10.923 5.808 2.620 1.744 H37 OU2 76 OU2 H38 H38 H 0 1 N N N 2.737 40.065 10.344 6.471 1.128 2.453 H38 OU2 77 # # 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 OU2 C25 C26 SING N N 1 OU2 C25 C24 SING N N 2 OU2 C26 C29 SING N N 3 OU2 C29 C28 SING N N 4 OU2 C23 C22 SING N N 5 OU2 C23 C24 SING N N 6 OU2 C22 C18 SING N N 7 OU2 C24 C27 SING N N 8 OU2 O C19 DOUB N N 9 OU2 C27 C28 SING N N 10 OU2 C19 C18 SING N N 11 OU2 C19 N4 SING N N 12 OU2 C18 N3 SING N N 13 OU2 N3 C17 SING N N 14 OU2 N4 C20 SING N N 15 OU2 C20 C21 SING N N 16 OU2 C17 O1 DOUB N N 17 OU2 C17 C14 SING N N 18 OU2 C15 C14 DOUB Y N 19 OU2 C15 C16 SING Y N 20 OU2 C14 C13 SING Y N 21 OU2 C16 C11 DOUB Y N 22 OU2 C13 C12 DOUB Y N 23 OU2 C11 C12 SING Y N 24 OU2 C11 C10 SING N N 25 OU2 C10 N2 SING N N 26 OU2 N2 C9 SING N N 27 OU2 C9 O2 DOUB N N 28 OU2 C9 C8 SING N N 29 OU2 C6 C8 SING Y N 30 OU2 C6 N1 DOUB Y N 31 OU2 C8 C7 DOUB Y N 32 OU2 N1 N SING Y N 33 OU2 C7 N SING Y N 34 OU2 C7 N5 SING N N 35 OU2 N C3 SING N N 36 OU2 C3 C2 DOUB Y N 37 OU2 C3 C4 SING Y N 38 OU2 C2 C1 SING Y N 39 OU2 C4 C5 DOUB Y N 40 OU2 C1 C DOUB Y N 41 OU2 C5 C SING Y N 42 OU2 C4 H1 SING N N 43 OU2 C5 H2 SING N N 44 OU2 C6 H3 SING N N 45 OU2 N2 H4 SING N N 46 OU2 C10 H5 SING N N 47 OU2 C10 H6 SING N N 48 OU2 C12 H7 SING N N 49 OU2 N3 H8 SING N N 50 OU2 C13 H9 SING N N 51 OU2 C15 H10 SING N N 52 OU2 N4 H11 SING N N 53 OU2 N5 H12 SING N N 54 OU2 N5 H13 SING N N 55 OU2 C2 H14 SING N N 56 OU2 C1 H15 SING N N 57 OU2 C H16 SING N N 58 OU2 C16 H17 SING N N 59 OU2 C18 H18 SING N N 60 OU2 C20 H19 SING N N 61 OU2 C20 H20 SING N N 62 OU2 C21 H21 SING N N 63 OU2 C21 H22 SING N N 64 OU2 C21 H23 SING N N 65 OU2 C22 H24 SING N N 66 OU2 C22 H25 SING N N 67 OU2 C23 H26 SING N N 68 OU2 C23 H27 SING N N 69 OU2 C24 H28 SING N N 70 OU2 C27 H29 SING N N 71 OU2 C27 H30 SING N N 72 OU2 C28 H31 SING N N 73 OU2 C28 H32 SING N N 74 OU2 C29 H33 SING N N 75 OU2 C29 H34 SING N N 76 OU2 C26 H35 SING N N 77 OU2 C26 H36 SING N N 78 OU2 C25 H37 SING N N 79 OU2 C25 H38 SING N N 80 # # 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 OU2 InChI InChI 1.03 "InChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1" OU2 InChIKey InChI 1.03 WJTJZDOMFKCYEA-SANMLTNESA-N OU2 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" OU2 SMILES CACTVS 3.385 "CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2" OU2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" OU2 SMILES "OpenEye OEToolkits" 2.0.7 "CCNC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4" # _pdbx_chem_comp_identifier.comp_id OU2 _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-(ethylamino)-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 OU2 "Create component" 2020-04-05 PDBE OU2 "Initial release" 2020-04-15 RCSB ##