data_OE8 # _chem_comp.id OE8 _chem_comp.name "5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-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 H37 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SR348 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 596.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OE8 _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 6Y6W _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 OE8 N1 N1 N 0 1 Y N N 3.003 -2.788 -22.527 6.761 -0.775 1.002 N1 OE8 1 OE8 C3 C1 C 0 1 Y N N 2.219 -1.941 -24.644 9.143 -0.071 1.209 C3 OE8 2 OE8 N2 N2 N 0 1 Y N N 2.877 -1.729 -23.394 7.825 0.103 0.768 N2 OE8 3 OE8 C4 C2 C 0 1 Y N N 2.885 -2.578 -25.683 9.393 -0.671 2.437 C4 OE8 4 OE8 C9 C3 C 0 1 N N N 4.369 0.161 -20.716 5.091 1.799 -0.920 C9 OE8 5 OE8 C8 C4 C 0 1 Y N N 0.911 -1.505 -24.820 10.203 0.350 0.418 C8 OE8 6 OE8 C7 C5 C 0 1 Y N N 0.281 -1.707 -26.039 11.502 0.176 0.855 C7 OE8 7 OE8 C6 C6 C 0 1 Y N N 0.947 -2.336 -27.076 11.747 -0.417 2.080 C6 OE8 8 OE8 C5 C7 C 0 1 Y N N 2.241 -2.774 -26.895 10.693 -0.842 2.868 C5 OE8 9 OE8 C10 C8 C 0 1 N N N 5.253 0.705 -18.509 2.879 2.327 -1.797 C10 OE8 10 OE8 C12 C9 C 0 1 Y N N 4.455 1.991 -16.504 1.128 0.863 -2.823 C12 OE8 11 OE8 C13 C10 C 0 1 Y N N 3.456 2.546 -15.732 -0.132 0.303 -2.833 C13 OE8 12 OE8 C14 C11 C 0 1 Y N N 2.115 2.381 -16.081 -1.035 0.606 -1.813 C14 OE8 13 OE8 C15 C12 C 0 1 Y N N 1.810 1.691 -17.246 -0.655 1.474 -0.788 C15 OE8 14 OE8 C16 C13 C 0 1 Y N N 2.814 1.132 -18.012 0.608 2.027 -0.790 C16 OE8 15 OE8 C17 C14 C 0 1 N N N 0.986 2.862 -15.245 -2.388 0.010 -1.817 C17 OE8 16 OE8 C20 C15 C 0 1 N N N -0.523 2.620 -11.930 -3.691 -2.606 -1.031 C20 OE8 17 OE8 C22 C16 C 0 1 N N N -2.841 3.135 -11.016 -2.921 -3.888 0.970 C22 OE8 18 OE8 C23 C17 C 0 1 N N N -4.348 3.009 -11.212 -2.872 -5.270 1.625 C23 OE8 19 OE8 C24 C18 C 0 1 N N N -4.739 1.590 -11.600 -2.118 -6.241 0.713 C24 OE8 20 OE8 C32 C19 C 0 1 Y N N 1.591 9.884 -14.573 -8.460 3.368 1.166 C32 OE8 21 OE8 C31 C20 C 0 1 Y N N 0.552 10.670 -14.990 -9.514 2.865 1.910 C31 OE8 22 OE8 C30 C21 C 0 1 Y N N -0.675 10.169 -15.298 -9.681 1.497 2.041 C30 OE8 23 OE8 C28 C22 C 0 1 Y N N 0.172 7.957 -14.873 -7.737 1.133 0.684 C28 OE8 24 OE8 C26 C23 C 0 1 N N N -2.495 1.265 -12.618 -2.888 -4.958 -1.288 C26 OE8 25 OE8 C25 C24 C 0 1 N N N -3.995 1.161 -12.830 -2.839 -6.340 -0.633 C25 OE8 26 OE8 C18 C25 C 0 1 N N S 0.197 4.431 -13.561 -4.598 -0.286 -0.835 C18 OE8 27 OE8 F F1 F 0 1 N N N 0.783 11.993 -15.214 -10.381 3.711 2.508 F OE8 28 OE8 C29 C26 C 0 1 Y N N -0.866 8.803 -15.222 -8.795 0.631 1.430 C29 OE8 29 OE8 C33 C27 C 0 1 Y N N 1.403 8.513 -14.532 -7.572 2.506 0.554 C33 OE8 30 OE8 N5 N3 N 0 1 N N N 0.332 6.608 -14.570 -6.838 0.257 0.065 N5 OE8 31 OE8 C27 C28 C 0 1 N N N 0.386 5.931 -13.429 -5.541 0.602 -0.065 C27 OE8 32 OE8 O2 O1 O 0 1 N N N 0.773 6.409 -12.362 -5.133 1.627 0.438 O2 OE8 33 OE8 C19 C29 C 0 1 N N N 0.222 3.895 -12.136 -4.549 -1.668 -0.180 C19 OE8 34 OE8 C21 C30 C 0 1 N N N -2.037 2.658 -12.215 -3.642 -3.987 -0.376 C21 OE8 35 OE8 N4 N4 N 0 1 N N N 1.252 3.860 -14.380 -3.258 0.304 -0.831 N4 OE8 36 OE8 O1 O2 O 0 1 N N N -0.136 2.381 -15.392 -2.716 -0.746 -2.711 O1 OE8 37 OE8 C11 C31 C 0 1 Y N N 4.150 1.270 -17.650 1.501 1.719 -1.801 C11 OE8 38 OE8 N3 N5 N 0 1 N N N 4.754 -0.228 -19.504 3.795 1.455 -1.056 N3 OE8 39 OE8 O O3 O 0 1 N N N 4.349 1.336 -21.072 5.501 2.834 -1.413 O OE8 40 OE8 C1 C32 C 0 1 Y N N 3.827 -0.894 -21.594 6.008 0.927 -0.178 C1 OE8 41 OE8 C2 C33 C 0 1 Y N N 3.574 -2.269 -21.450 5.682 -0.300 0.448 C2 OE8 42 OE8 C C34 C 0 1 Y N N 3.374 -0.578 -22.868 7.365 1.148 0.045 C OE8 43 OE8 N N6 N 0 1 N N N 3.399 0.601 -23.515 8.102 2.231 -0.391 N OE8 44 OE8 H1 H1 H 0 1 N N N 3.901 -2.919 -25.547 8.570 -1.003 3.053 H1 OE8 45 OE8 H2 H2 H 0 1 N N N 0.389 -1.012 -24.013 10.012 0.813 -0.539 H2 OE8 46 OE8 H3 H3 H 0 1 N N N -0.736 -1.371 -26.180 12.326 0.504 0.240 H3 OE8 47 OE8 H4 H4 H 0 1 N N N 0.454 -2.483 -28.025 12.763 -0.552 2.420 H4 OE8 48 OE8 H5 H5 H 0 1 N N N 2.757 -3.273 -27.702 10.888 -1.305 3.825 H5 OE8 49 OE8 H6 H6 H 0 1 N N N 5.972 0.181 -17.862 3.232 2.435 -2.822 H6 OE8 50 OE8 H7 H7 H 0 1 N N N 5.760 1.534 -19.024 2.843 3.306 -1.319 H7 OE8 51 OE8 H8 H8 H 0 1 N N N 5.487 2.119 -16.213 1.828 0.629 -3.612 H8 OE8 52 OE8 H9 H9 H 0 1 N N N 3.714 3.113 -14.850 -0.420 -0.368 -3.629 H9 OE8 53 OE8 H10 H10 H 0 1 N N N 0.780 1.591 -17.556 -1.349 1.713 0.004 H10 OE8 54 OE8 H11 H11 H 0 1 N N N 2.558 0.580 -18.904 0.905 2.696 0.005 H11 OE8 55 OE8 H12 H12 H 0 1 N N N -0.387 2.319 -10.881 -4.125 -2.691 -2.028 H12 OE8 56 OE8 H13 H13 H 0 1 N N N -0.077 1.861 -12.590 -2.681 -2.204 -1.108 H13 OE8 57 OE8 H14 H14 H 0 1 N N N -2.551 2.535 -10.140 -3.457 -3.197 1.619 H14 OE8 58 OE8 H15 H15 H 0 1 N N N -2.600 4.192 -10.832 -1.905 -3.525 0.812 H15 OE8 59 OE8 H16 H16 H 0 1 N N N -4.665 3.698 -12.009 -2.358 -5.200 2.583 H16 OE8 60 OE8 H17 H17 H 0 1 N N N -4.855 3.276 -10.273 -3.887 -5.634 1.783 H17 OE8 61 OE8 H18 H18 H 0 1 N N N -5.820 1.553 -11.799 -1.103 -5.877 0.555 H18 OE8 62 OE8 H19 H19 H 0 1 N N N -4.495 0.908 -10.772 -2.083 -7.225 1.180 H19 OE8 63 OE8 H20 H20 H 0 1 N N N 2.535 10.322 -14.283 -8.334 4.436 1.061 H20 OE8 64 OE8 H21 H21 H 0 1 N N N -1.481 10.824 -15.595 -10.503 1.107 2.622 H21 OE8 65 OE8 H22 H22 H 0 1 N N N -2.205 0.560 -11.825 -1.873 -4.594 -1.446 H22 OE8 66 OE8 H23 H23 H 0 1 N N N -1.990 0.990 -13.556 -3.402 -5.029 -2.247 H23 OE8 67 OE8 H24 H24 H 0 1 N N N -4.286 1.808 -13.671 -2.303 -7.031 -1.283 H24 OE8 68 OE8 H25 H25 H 0 1 N N N -4.255 0.118 -13.063 -3.855 -6.703 -0.475 H25 OE8 69 OE8 H26 H26 H 0 1 N N N -0.786 4.226 -14.009 -4.949 -0.384 -1.863 H26 OE8 70 OE8 H27 H27 H 0 1 N N N -1.840 8.389 -15.438 -8.925 -0.436 1.533 H27 OE8 71 OE8 H28 H28 H 0 1 N N N 2.217 7.869 -14.233 -6.752 2.898 -0.030 H28 OE8 72 OE8 H29 H29 H 0 1 N N N 0.426 6.028 -15.380 -7.148 -0.599 -0.271 H29 OE8 73 OE8 H30 H30 H 0 1 N N N 1.272 3.727 -11.853 -5.560 -2.070 -0.103 H30 OE8 74 OE8 H31 H31 H 0 1 N N N -0.218 4.658 -11.477 -4.115 -1.582 0.816 H31 OE8 75 OE8 H32 H32 H 0 1 N N N -2.216 3.345 -13.055 -4.657 -4.351 -0.218 H32 OE8 76 OE8 H33 H33 H 0 1 N N N 2.185 4.211 -14.301 -2.996 0.907 -0.117 H33 OE8 77 OE8 H34 H34 H 0 1 N N N 4.698 -1.198 -19.269 3.468 0.631 -0.663 H34 OE8 78 OE8 H35 H35 H 0 1 N N N 3.817 -2.837 -20.564 4.706 -0.763 0.463 H35 OE8 79 OE8 H36 H36 H 0 1 N N N 3.810 1.296 -22.926 9.047 2.291 -0.181 H36 OE8 80 OE8 H37 H37 H 0 1 N N N 3.940 0.511 -24.351 7.674 2.932 -0.907 H37 OE8 81 # # 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 OE8 C6 C5 DOUB Y N 1 OE8 C6 C7 SING Y N 2 OE8 C5 C4 SING Y N 3 OE8 C7 C8 DOUB Y N 4 OE8 C4 C3 DOUB Y N 5 OE8 C8 C3 SING Y N 6 OE8 C3 N2 SING N N 7 OE8 N C SING N N 8 OE8 N2 C SING Y N 9 OE8 N2 N1 SING Y N 10 OE8 C C1 DOUB Y N 11 OE8 N1 C2 DOUB Y N 12 OE8 C1 C2 SING Y N 13 OE8 C1 C9 SING N N 14 OE8 O C9 DOUB N N 15 OE8 C9 N3 SING N N 16 OE8 N3 C10 SING N N 17 OE8 C10 C11 SING N N 18 OE8 C16 C11 DOUB Y N 19 OE8 C16 C15 SING Y N 20 OE8 C11 C12 SING Y N 21 OE8 C15 C14 DOUB Y N 22 OE8 C12 C13 DOUB Y N 23 OE8 C14 C13 SING Y N 24 OE8 C14 C17 SING N N 25 OE8 O1 C17 DOUB N N 26 OE8 C30 C29 DOUB Y N 27 OE8 C30 C31 SING Y N 28 OE8 C17 N4 SING N N 29 OE8 C29 C28 SING Y N 30 OE8 F C31 SING N N 31 OE8 C31 C32 DOUB Y N 32 OE8 C28 N5 SING N N 33 OE8 C28 C33 DOUB Y N 34 OE8 C32 C33 SING Y N 35 OE8 N5 C27 SING N N 36 OE8 N4 C18 SING N N 37 OE8 C18 C27 SING N N 38 OE8 C18 C19 SING N N 39 OE8 C27 O2 DOUB N N 40 OE8 C25 C26 SING N N 41 OE8 C25 C24 SING N N 42 OE8 C26 C21 SING N N 43 OE8 C21 C20 SING N N 44 OE8 C21 C22 SING N N 45 OE8 C19 C20 SING N N 46 OE8 C24 C23 SING N N 47 OE8 C23 C22 SING N N 48 OE8 C4 H1 SING N N 49 OE8 C8 H2 SING N N 50 OE8 C7 H3 SING N N 51 OE8 C6 H4 SING N N 52 OE8 C5 H5 SING N N 53 OE8 C10 H6 SING N N 54 OE8 C10 H7 SING N N 55 OE8 C12 H8 SING N N 56 OE8 C13 H9 SING N N 57 OE8 C15 H10 SING N N 58 OE8 C16 H11 SING N N 59 OE8 C20 H12 SING N N 60 OE8 C20 H13 SING N N 61 OE8 C22 H14 SING N N 62 OE8 C22 H15 SING N N 63 OE8 C23 H16 SING N N 64 OE8 C23 H17 SING N N 65 OE8 C24 H18 SING N N 66 OE8 C24 H19 SING N N 67 OE8 C32 H20 SING N N 68 OE8 C30 H21 SING N N 69 OE8 C26 H22 SING N N 70 OE8 C26 H23 SING N N 71 OE8 C25 H24 SING N N 72 OE8 C25 H25 SING N N 73 OE8 C18 H26 SING N N 74 OE8 C29 H27 SING N N 75 OE8 C33 H28 SING N N 76 OE8 N5 H29 SING N N 77 OE8 C19 H30 SING N N 78 OE8 C19 H31 SING N N 79 OE8 C21 H32 SING N N 80 OE8 N4 H33 SING N N 81 OE8 N3 H34 SING N N 82 OE8 C2 H35 SING N N 83 OE8 N H36 SING N N 84 OE8 N H37 SING N N 85 # # 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 OE8 InChI InChI 1.03 "InChI=1S/C34H37FN6O3/c35-26-16-18-27(19-17-26)39-34(44)30(20-13-23-7-3-1-4-8-23)40-32(42)25-14-11-24(12-15-25)21-37-33(43)29-22-38-41(31(29)36)28-9-5-2-6-10-28/h2,5-6,9-12,14-19,22-23,30H,1,3-4,7-8,13,20-21,36H2,(H,37,43)(H,39,44)(H,40,42)/t30-/m0/s1" OE8 InChIKey InChI 1.03 DRRUHOOICOBDHW-PMERELPUSA-N OE8 SMILES_CANONICAL CACTVS 3.385 "Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5" OE8 SMILES CACTVS 3.385 "Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5" OE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N" OE8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N" # _pdbx_chem_comp_identifier.comp_id OE8 _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-[(4-fluorophenyl)amino]-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 OE8 "Create component" 2020-02-28 PDBE OE8 "Initial release" 2020-03-11 RCSB OE8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OE8 _pdbx_chem_comp_synonyms.name SR348 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##