data_74E # _chem_comp.id 74E _chem_comp.name "2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-23 _chem_comp.pdbx_modified_date 2017-08-18 _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 409.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 74E _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 5T21 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 74E C4 C1 C 0 1 N N N 26.193 24.767 14.383 5.074 0.792 1.384 C4 74E 1 74E C5 C2 C 0 1 Y N N 28.192 24.375 12.412 2.636 0.199 -0.000 C5 74E 2 74E C6 C3 C 0 1 Y N N 26.887 24.144 12.006 3.362 1.318 -0.391 C6 74E 3 74E C7 C4 C 0 1 Y N N 26.937 23.700 10.639 2.556 2.016 -1.378 C7 74E 4 74E C8 C5 C 0 1 Y N N 28.259 23.673 10.284 1.426 1.294 -1.514 C8 74E 5 74E C10 C6 C 0 1 N N N 27.849 25.752 15.985 5.163 -1.535 2.282 C10 74E 6 74E C11 C7 C 0 1 N N N 27.226 27.013 13.931 5.306 -1.142 -0.178 C11 74E 7 74E C13 C8 C 0 1 Y N N 30.474 24.266 11.274 0.479 -0.762 -0.561 C13 74E 8 74E C14 C9 C 0 1 Y N N 31.297 23.832 12.313 0.805 -2.113 -0.649 C14 74E 9 74E C15 C10 C 0 1 Y N N 32.655 24.102 12.278 -0.175 -3.071 -0.533 C15 74E 10 74E C1 C11 C 0 1 N N N 25.808 24.389 12.973 4.682 1.622 0.169 C1 74E 11 74E C2 C12 C 0 1 N N N 28.597 24.913 13.751 3.145 -0.788 1.019 C2 74E 12 74E C3 C13 C 0 1 N N N 27.465 25.616 14.512 4.667 -0.662 1.127 C3 74E 13 74E N9 N1 N 0 1 Y N N 29.044 24.087 11.344 1.482 0.205 -0.681 N9 74E 14 74E O12 O1 O 0 1 N N N 24.628 24.369 12.651 5.409 2.472 -0.301 O12 74E 15 74E C16 C14 C 0 1 Y N N 33.224 24.792 11.201 -1.505 -2.690 -0.326 C16 74E 16 74E C17 C15 C 0 1 Y N N 32.395 25.215 10.136 -1.833 -1.327 -0.237 C17 74E 17 74E C18 C16 C 0 1 Y N N 31.025 24.940 10.183 -0.836 -0.371 -0.361 C18 74E 18 74E C19 C17 C 0 1 N N N 34.693 25.108 11.228 -2.556 -3.714 -0.201 C19 74E 19 74E N20 N2 N 0 1 N N N 35.506 24.247 11.830 -2.260 -5.012 -0.406 N20 74E 20 74E N21 N3 N 0 1 N N N 32.937 25.909 9.058 -3.151 -0.938 -0.037 N21 74E 21 74E C22 C18 C 0 1 N N N 32.191 26.461 7.932 -3.511 0.481 -0.081 C22 74E 22 74E C23 C19 C 0 1 N N N 31.633 27.835 8.294 -4.988 0.621 -0.455 C23 74E 23 74E C24 C20 C 0 1 N N N 30.907 28.496 7.115 -5.365 2.103 -0.501 C24 74E 24 74E C25 C21 C 0 1 N N N 31.789 28.566 5.881 -5.124 2.733 0.872 C25 74E 25 74E C26 C22 C 0 1 N N N 32.340 27.199 5.515 -3.648 2.593 1.246 C26 74E 26 74E C27 C23 C 0 1 N N N 33.077 26.552 6.696 -3.271 1.111 1.292 C27 74E 27 74E O28 O2 O 0 1 N N N 31.041 29.095 4.783 -5.476 4.118 0.829 O28 74E 28 74E C29 C24 C 0 1 N N N 25.781 23.342 9.737 2.911 3.289 -2.102 C29 74E 29 74E O30 O3 O 0 1 N N N 35.115 26.146 10.686 -3.692 -3.387 0.086 O30 74E 30 74E H1 H1 H 0 1 N N N 25.360 25.335 14.822 6.152 0.850 1.536 H1 74E 31 74E H2 H2 H 0 1 N N N 26.345 23.839 14.954 4.558 1.167 2.267 H2 74E 32 74E H3 H3 H 0 1 N N N 28.634 23.372 9.317 0.605 1.535 -2.173 H3 74E 33 74E H4 H4 H 0 1 N N N 27.038 26.256 16.531 4.718 -1.190 3.215 H4 74E 34 74E H5 H5 H 0 1 N N N 28.014 24.753 16.414 4.875 -2.572 2.103 H5 74E 35 74E H6 H6 H 0 1 N N N 28.772 26.345 16.070 6.249 -1.466 2.349 H6 74E 36 74E H7 H7 H 0 1 N N N 26.413 27.507 14.484 6.391 -1.075 -0.097 H7 74E 37 74E H8 H8 H 0 1 N N N 28.146 27.610 14.021 5.019 -2.177 -0.364 H8 74E 38 74E H9 H9 H 0 1 N N N 26.948 26.926 12.870 4.964 -0.516 -1.002 H9 74E 39 74E H10 H10 H 0 1 N N N 30.876 23.286 13.144 1.831 -2.410 -0.809 H10 74E 40 74E H11 H11 H 0 1 N N N 33.284 23.776 13.093 0.082 -4.118 -0.602 H11 74E 41 74E H12 H12 H 0 1 N N N 28.958 24.075 14.365 2.692 -0.577 1.988 H12 74E 42 74E H13 H13 H 0 1 N N N 29.413 25.635 13.601 2.884 -1.799 0.707 H13 74E 43 74E H14 H14 H 0 1 N N N 30.388 25.252 9.369 -1.083 0.679 -0.293 H14 74E 44 74E H15 H15 H 0 1 N N N 36.490 24.424 11.857 -1.354 -5.273 -0.635 H15 74E 45 74E H16 H16 H 0 1 N N N 35.134 23.422 12.256 -2.953 -5.686 -0.324 H16 74E 46 74E H17 H17 H 0 1 N N N 33.602 25.283 8.651 -3.833 -1.607 0.132 H17 74E 47 74E H18 H18 H 0 1 N N N 31.345 25.797 7.701 -2.898 0.988 -0.826 H18 74E 48 74E H19 H19 H 0 1 N N N 32.465 28.484 8.606 -5.159 0.172 -1.434 H19 74E 49 74E H20 H20 H 0 1 N N N 30.924 27.721 9.127 -5.601 0.113 0.290 H20 74E 50 74E H21 H21 H 0 1 N N N 30.615 29.517 7.403 -4.751 2.610 -1.246 H21 74E 51 74E H22 H22 H 0 1 N N N 30.007 27.910 6.877 -6.417 2.203 -0.768 H22 74E 52 74E H23 H23 H 0 1 N N N 32.637 29.232 6.101 -5.738 2.226 1.617 H23 74E 53 74E H24 H24 H 0 1 N N N 31.507 26.547 5.214 -3.034 3.101 0.501 H24 74E 54 74E H25 H25 H 0 1 N N N 33.041 27.310 4.674 -3.477 3.042 2.224 H25 74E 55 74E H26 H26 H 0 1 N N N 33.392 25.538 6.408 -3.884 0.604 2.037 H26 74E 56 74E H27 H27 H 0 1 N N N 33.964 27.156 6.937 -2.219 1.011 1.559 H27 74E 57 74E H28 H28 H 0 1 N N N 30.698 29.950 5.016 -5.349 4.582 1.667 H28 74E 58 74E H29 H29 H 0 1 N N N 25.559 22.269 9.834 3.438 3.047 -3.025 H29 74E 59 74E H30 H30 H 0 1 N N N 24.896 23.927 10.026 2.000 3.840 -2.337 H30 74E 60 74E H31 H31 H 0 1 N N N 26.046 23.569 8.694 3.552 3.902 -1.468 H31 74E 61 # 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 74E O28 C25 SING N N 1 74E C26 C25 SING N N 2 74E C26 C27 SING N N 3 74E C25 C24 SING N N 4 74E C27 C22 SING N N 5 74E C24 C23 SING N N 6 74E C22 C23 SING N N 7 74E C22 N21 SING N N 8 74E N21 C17 SING N N 9 74E C29 C7 SING N N 10 74E C17 C18 DOUB Y N 11 74E C17 C16 SING Y N 12 74E C18 C13 SING Y N 13 74E C8 C7 DOUB Y N 14 74E C8 N9 SING Y N 15 74E C7 C6 SING Y N 16 74E O30 C19 DOUB N N 17 74E C16 C19 SING N N 18 74E C16 C15 DOUB Y N 19 74E C19 N20 SING N N 20 74E C13 N9 SING N N 21 74E C13 C14 DOUB Y N 22 74E N9 C5 SING Y N 23 74E C6 C5 DOUB Y N 24 74E C6 C1 SING N N 25 74E C15 C14 SING Y N 26 74E C5 C2 SING N N 27 74E O12 C1 DOUB N N 28 74E C1 C4 SING N N 29 74E C2 C3 SING N N 30 74E C11 C3 SING N N 31 74E C4 C3 SING N N 32 74E C3 C10 SING N N 33 74E C4 H1 SING N N 34 74E C4 H2 SING N N 35 74E C8 H3 SING N N 36 74E C10 H4 SING N N 37 74E C10 H5 SING N N 38 74E C10 H6 SING N N 39 74E C11 H7 SING N N 40 74E C11 H8 SING N N 41 74E C11 H9 SING N N 42 74E C14 H10 SING N N 43 74E C15 H11 SING N N 44 74E C2 H12 SING N N 45 74E C2 H13 SING N N 46 74E C18 H14 SING N N 47 74E N20 H15 SING N N 48 74E N20 H16 SING N N 49 74E N21 H17 SING N N 50 74E C22 H18 SING N N 51 74E C23 H19 SING N N 52 74E C23 H20 SING N N 53 74E C24 H21 SING N N 54 74E C24 H22 SING N N 55 74E C25 H23 SING N N 56 74E C26 H24 SING N N 57 74E C26 H25 SING N N 58 74E C27 H26 SING N N 59 74E C27 H27 SING N N 60 74E O28 H28 SING N N 61 74E C29 H29 SING N N 62 74E C29 H30 SING N N 63 74E C29 H31 SING N N 64 # 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 74E InChI InChI 1.03 "InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-" 74E InChIKey InChI 1.03 SIEDNUHWSIZMAF-JCNLHEQBSA-N 74E SMILES_CANONICAL CACTVS 3.385 "Cc1cn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4CC(C)(C)CC(=O)c14" 74E SMILES CACTVS 3.385 "Cc1cn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)CC3)c2)c4CC(C)(C)CC(=O)c14" 74E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N" 74E SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 74E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 74E "Create component" 2016-08-23 EBI 74E "Initial release" 2017-08-23 RCSB #