data_73Z # _chem_comp.id 73Z _chem_comp.name "2-[(4-oxidanylidenecyclohexyl)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 H29 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-22 _chem_comp.pdbx_modified_date 2017-07-28 _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 407.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73Z _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 5LS1 _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 73Z C4 C1 C 0 1 N N N 25.672 24.199 12.910 -4.693 -1.551 0.177 C4 73Z 1 73Z C5 C2 C 0 1 Y N N 26.747 23.931 11.952 -3.366 -1.280 -0.385 C5 73Z 2 73Z C6 C3 C 0 1 Y N N 28.054 24.175 12.345 -2.615 -0.177 0.003 C6 73Z 3 73Z C8 C4 C 0 1 Y N N 28.102 23.478 10.216 -1.432 -1.302 -1.510 C8 73Z 4 73Z C9 C5 C 0 1 Y N N 26.787 23.484 10.586 -2.578 -1.998 -1.372 C9 73Z 5 73Z C11 C6 C 0 1 N N N 27.079 26.847 13.722 -5.253 1.225 -0.176 C11 73Z 6 73Z C12 C7 C 0 1 N N N 27.725 25.717 15.846 -5.099 1.621 2.283 C12 73Z 7 73Z C13 C8 C 0 1 N N N 25.619 23.093 9.696 -2.964 -3.264 -2.093 C13 73Z 8 73Z C14 C9 C 0 1 Y N N 30.314 24.119 11.176 -0.437 0.733 -0.563 C14 73Z 9 73Z C15 C10 C 0 1 Y N N 31.168 23.677 12.179 -0.731 2.091 -0.652 C15 73Z 10 73Z C1 C11 C 0 1 N N N 26.070 24.620 14.306 -5.065 -0.710 1.390 C1 73Z 11 73Z C2 C12 C 0 1 N N N 27.334 25.490 14.386 -4.624 0.734 1.130 C2 73Z 12 73Z C3 C13 C 0 1 N N N 28.468 24.753 13.662 -3.099 0.824 1.020 C3 73Z 13 73Z N7 N1 N 0 1 Y N N 28.895 23.893 11.272 -1.462 -0.211 -0.680 N7 73Z 14 73Z O10 O1 O 0 1 N N N 24.491 24.197 12.571 -5.442 -2.382 -0.294 O10 73Z 15 73Z C16 C14 C 0 1 Y N N 32.516 23.987 12.121 0.271 3.027 -0.539 C16 73Z 16 73Z C17 C15 C 0 1 Y N N 33.039 24.719 11.050 1.591 2.615 -0.332 C17 73Z 17 73Z C18 C16 C 0 1 Y N N 32.174 25.161 10.022 1.888 1.245 -0.241 C18 73Z 18 73Z C19 C17 C 0 1 Y N N 30.813 24.851 10.096 0.869 0.312 -0.363 C19 73Z 19 73Z C20 C18 C 0 1 N N N 34.503 25.040 11.033 2.666 3.614 -0.210 C20 73Z 20 73Z N21 N2 N 0 1 N N N 32.669 25.918 8.961 3.197 0.827 -0.041 N21 73Z 21 73Z C22 C19 C 0 1 N N N 31.884 26.433 7.838 3.524 -0.601 -0.083 C22 73Z 22 73Z C23 C20 C 0 1 N N N 31.457 27.864 8.110 4.997 -0.774 -0.458 C23 73Z 23 73Z C24 C21 C 0 1 N N N 30.646 28.447 6.952 5.317 -2.266 -0.593 C24 73Z 24 73Z C25 C22 C 0 1 N N N 31.325 28.275 5.622 4.914 -2.961 0.689 C25 73Z 25 73Z C26 C23 C 0 1 N N N 31.910 26.915 5.350 3.516 -2.733 1.220 C26 73Z 26 73Z C27 C24 C 0 1 N N N 32.686 26.349 6.542 3.262 -1.223 1.289 C27 73Z 27 73Z O28 O2 O 0 1 N N N 31.364 29.167 4.804 5.688 -3.681 1.273 O28 73Z 28 73Z N29 N3 N 0 1 N N N 35.347 24.162 11.580 2.400 4.919 -0.416 N29 73Z 29 73Z O30 O3 O 0 1 N N N 34.888 26.096 10.524 3.794 3.262 0.077 O30 73Z 30 73Z H1 H1 H 0 1 N N N 28.469 23.191 9.242 -0.618 -1.563 -2.170 H1 73Z 31 73Z H2 H2 H 0 1 N N N 26.265 27.366 14.249 -6.339 1.184 -0.094 H2 73Z 32 73Z H3 H3 H 0 1 N N N 27.994 27.456 13.770 -4.942 2.253 -0.364 H3 73Z 33 73Z H4 H4 H 0 1 N N N 26.796 26.693 12.670 -4.926 0.589 -0.998 H4 73Z 34 73Z H5 H5 H 0 1 N N N 26.912 26.245 16.366 -6.185 1.569 2.358 H5 73Z 35 73Z H6 H6 H 0 1 N N N 27.902 24.747 16.333 -4.653 1.274 3.215 H6 73Z 36 73Z H7 H7 H 0 1 N N N 28.643 26.322 15.890 -4.797 2.651 2.096 H7 73Z 37 73Z H8 H8 H 0 1 N N N 25.421 22.016 9.802 -2.628 -4.127 -1.518 H8 73Z 38 73Z H9 H9 H 0 1 N N N 24.725 23.662 9.993 -4.047 -3.302 -2.206 H9 73Z 39 73Z H10 H10 H 0 1 N N N 25.865 23.318 8.648 -2.495 -3.278 -3.077 H10 73Z 40 73Z H11 H11 H 0 1 N N N 30.781 23.093 13.001 -1.750 2.411 -0.813 H11 73Z 41 73Z H12 H12 H 0 1 N N N 25.236 25.189 14.742 -6.143 -0.743 1.543 H12 73Z 42 73Z H13 H13 H 0 1 N N N 26.243 23.711 14.900 -4.556 -1.096 2.273 H13 73Z 43 73Z H14 H14 H 0 1 N N N 28.820 23.934 14.307 -2.651 0.605 1.989 H14 73Z 44 73Z H15 H15 H 0 1 N N N 29.290 25.463 13.489 -2.816 1.829 0.705 H15 73Z 45 73Z H16 H16 H 0 1 N N N 33.173 23.659 12.913 0.038 4.079 -0.609 H16 73Z 46 73Z H17 H17 H 0 1 N N N 30.144 25.179 9.314 1.092 -0.743 -0.294 H17 73Z 47 73Z H18 H18 H 0 1 N N N 33.383 25.354 8.546 3.895 1.480 0.126 H18 73Z 48 73Z H19 H19 H 0 1 N N N 30.979 25.819 7.722 2.901 -1.094 -0.829 H19 73Z 49 73Z H20 H20 H 0 1 N N N 32.355 28.481 8.261 5.192 -0.273 -1.407 H20 73Z 50 73Z H21 H21 H 0 1 N N N 30.841 27.884 9.021 5.624 -0.336 0.319 H21 73Z 51 73Z H22 H22 H 0 1 N N N 30.496 29.521 7.134 4.757 -2.686 -1.429 H22 73Z 52 73Z H23 H23 H 0 1 N N N 29.670 27.941 6.917 6.385 -2.398 -0.764 H23 73Z 53 73Z H24 H24 H 0 1 N N N 31.090 26.223 5.105 2.790 -3.196 0.552 H24 73Z 54 73Z H25 H25 H 0 1 N N N 32.593 26.993 4.492 3.428 -3.165 2.217 H25 73Z 55 73Z H26 H26 H 0 1 N N N 32.927 25.295 6.341 3.930 -0.775 2.025 H26 73Z 56 73Z H27 H27 H 0 1 N N N 33.618 26.921 6.663 2.227 -1.041 1.579 H27 73Z 57 73Z H28 H28 H 0 1 N N N 36.329 24.350 11.587 1.500 5.201 -0.645 H28 73Z 58 73Z H29 H29 H 0 1 N N N 34.997 23.316 11.983 3.108 5.577 -0.336 H29 73Z 59 # 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 73Z O28 C25 DOUB N N 1 73Z C26 C25 SING N N 2 73Z C26 C27 SING N N 3 73Z C25 C24 SING N N 4 73Z C27 C22 SING N N 5 73Z C24 C23 SING N N 6 73Z C22 C23 SING N N 7 73Z C22 N21 SING N N 8 73Z N21 C18 SING N N 9 73Z C13 C9 SING N N 10 73Z C18 C19 DOUB Y N 11 73Z C18 C17 SING Y N 12 73Z C19 C14 SING Y N 13 73Z C8 C9 DOUB Y N 14 73Z C8 N7 SING Y N 15 73Z O30 C20 DOUB N N 16 73Z C9 C5 SING Y N 17 73Z C20 C17 SING N N 18 73Z C20 N29 SING N N 19 73Z C17 C16 DOUB Y N 20 73Z C14 N7 SING N N 21 73Z C14 C15 DOUB Y N 22 73Z N7 C6 SING Y N 23 73Z C5 C6 DOUB Y N 24 73Z C5 C4 SING N N 25 73Z C16 C15 SING Y N 26 73Z C6 C3 SING N N 27 73Z O10 C4 DOUB N N 28 73Z C4 C1 SING N N 29 73Z C3 C2 SING N N 30 73Z C11 C2 SING N N 31 73Z C1 C2 SING N N 32 73Z C2 C12 SING N N 33 73Z C8 H1 SING N N 34 73Z C11 H2 SING N N 35 73Z C11 H3 SING N N 36 73Z C11 H4 SING N N 37 73Z C12 H5 SING N N 38 73Z C12 H6 SING N N 39 73Z C12 H7 SING N N 40 73Z C13 H8 SING N N 41 73Z C13 H9 SING N N 42 73Z C13 H10 SING N N 43 73Z C15 H11 SING N N 44 73Z C1 H12 SING N N 45 73Z C1 H13 SING N N 46 73Z C3 H14 SING N N 47 73Z C3 H15 SING N N 48 73Z C16 H16 SING N N 49 73Z C19 H17 SING N N 50 73Z N21 H18 SING N N 51 73Z C22 H19 SING N N 52 73Z C23 H20 SING N N 53 73Z C23 H21 SING N N 54 73Z C24 H22 SING N N 55 73Z C24 H23 SING N N 56 73Z C26 H24 SING N N 57 73Z C26 H25 SING N N 58 73Z C27 H26 SING N N 59 73Z C27 H27 SING N N 60 73Z N29 H28 SING N N 61 73Z N29 H29 SING N N 62 # 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 73Z InChI InChI 1.03 "InChI=1S/C24H29N3O3/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/h6,9-10,13,15,26H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)" 73Z InChIKey InChI 1.03 NLVGCYUZIQJCDS-UHFFFAOYSA-N 73Z SMILES_CANONICAL CACTVS 3.385 "Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(C(N)=O)c(NC4CCC(=O)CC4)c3" 73Z SMILES CACTVS 3.385 "Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(C(N)=O)c(NC4CCC(=O)CC4)c3" 73Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4CCC(=O)CC4)C(=O)N" 73Z SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4CCC(=O)CC4)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 73Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[(4-oxidanylidenecyclohexyl)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 73Z "Create component" 2016-08-22 EBI 73Z "Initial release" 2017-08-02 RCSB #