data_UOD # _chem_comp.id UOD _chem_comp.name "(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-26 _chem_comp.pdbx_modified_date 2020-06-19 _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 549.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UOD _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 6X4N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 UOD C01 C1 C 0 1 Y N N 6.595 17.484 -4.682 6.595 17.484 -4.682 C01 UOD 1 UOD C02 C2 C 0 1 Y N N 6.510 16.265 -3.991 6.510 16.265 -3.991 C02 UOD 2 UOD C03 C3 C 0 1 Y N N 5.367 16.001 -3.246 5.367 16.001 -3.246 C03 UOD 3 UOD C05 C4 C 0 1 N N N 1.351 12.310 -4.377 1.351 12.310 -4.377 C05 UOD 4 UOD C06 C5 C 0 1 N N N -0.170 12.194 -4.580 -0.170 12.194 -4.580 C06 UOD 5 UOD C07 C6 C 0 1 N N N -0.614 13.230 -5.624 -0.614 13.230 -5.624 C07 UOD 6 UOD C10 C7 C 0 1 N N S 1.745 13.763 -4.018 1.745 13.763 -4.018 C10 UOD 7 UOD C11 C8 C 0 1 N N N 3.262 14.022 -3.991 3.262 14.022 -3.991 C11 UOD 8 UOD C13 C9 C 0 1 N N R 5.076 14.725 -2.448 5.076 14.725 -2.448 C13 UOD 9 UOD C14 C10 C 0 1 N N N -1.019 15.610 -4.900 -1.019 15.610 -4.900 C14 UOD 10 UOD C15 C11 C 0 1 N N S -0.406 16.934 -4.449 -0.406 16.934 -4.449 C15 UOD 11 UOD C18 C12 C 0 1 N N N -0.949 18.755 -6.070 -0.949 18.755 -6.070 C18 UOD 12 UOD C19 C13 C 0 1 N N S -1.783 19.982 -6.381 -1.783 19.982 -6.381 C19 UOD 13 UOD C21 C14 C 0 1 N N N -2.497 19.904 -7.712 -2.497 19.904 -7.712 C21 UOD 14 UOD C22 C15 C 0 1 N N N -3.526 18.767 -7.649 -3.526 18.767 -7.649 C22 UOD 15 UOD C23 C16 C 0 1 N N N -3.247 21.213 -7.965 -3.247 21.213 -7.965 C23 UOD 16 UOD C25 C17 C 0 1 N N N -0.503 21.806 -5.289 -0.503 21.806 -5.289 C25 UOD 17 UOD C27 C18 C 0 1 N N N -0.430 16.990 -2.909 -0.430 16.990 -2.909 C27 UOD 18 UOD C28 C19 C 0 1 N N N 5.125 14.930 -0.932 5.125 14.930 -0.932 C28 UOD 19 UOD C30 C20 C 0 1 N N N 1.874 21.953 -5.389 1.874 21.953 -5.389 C30 UOD 20 UOD C31 C21 C 0 1 N N N 2.054 20.976 -4.462 2.054 20.976 -4.462 C31 UOD 21 UOD C32 C22 C 0 1 Y N N 5.518 18.404 -4.686 5.518 18.404 -4.686 C32 UOD 22 UOD C33 C23 C 0 1 Y N N 4.397 18.048 -3.925 4.397 18.048 -3.925 C33 UOD 23 UOD C34 C24 C 0 1 Y N N 3.293 18.904 -3.860 3.293 18.904 -3.860 C34 UOD 24 UOD C35 C25 C 0 1 Y N N 3.252 20.118 -4.537 3.252 20.118 -4.537 C35 UOD 25 UOD C36 C26 C 0 1 Y N N 4.360 20.471 -5.318 4.360 20.471 -5.318 C36 UOD 26 UOD C37 C27 C 0 1 Y N N 5.479 19.653 -5.355 5.479 19.653 -5.355 C37 UOD 27 UOD C38 C28 C 0 1 N N N 0.645 22.810 -5.427 0.645 22.810 -5.427 C38 UOD 28 UOD C39 C29 C 0 1 N N N 0.558 23.527 -6.787 0.558 23.527 -6.787 C39 UOD 29 UOD C40 C30 C 0 1 N N N 0.569 23.744 -4.198 0.569 23.744 -4.198 C40 UOD 30 UOD N04 N1 N 0 1 Y N N 4.334 16.910 -3.206 4.334 16.910 -3.206 N04 UOD 31 UOD N08 N2 N 0 1 N N R -0.188 14.570 -5.147 -0.188 14.570 -5.147 N08 UOD 32 UOD N09 N3 N 0 1 N N N 1.218 14.745 -5.013 1.218 14.745 -5.013 N09 UOD 33 UOD N17 N4 N 0 1 N N N -1.191 18.078 -4.928 -1.191 18.078 -4.928 N17 UOD 34 UOD N24 N5 N 0 1 N N N -0.790 21.064 -6.411 -0.790 21.064 -6.411 N24 UOD 35 UOD O12 O1 O 0 1 N N N 3.663 14.328 -2.704 3.663 14.328 -2.704 O12 UOD 36 UOD O16 O2 O 0 1 N N N -2.227 15.490 -5.050 -2.227 15.490 -5.050 O16 UOD 37 UOD O20 O3 O 0 1 N N N -0.033 18.348 -6.789 -0.033 18.348 -6.789 O20 UOD 38 UOD O26 O4 O 0 1 N N N -1.130 21.638 -4.234 -1.130 21.638 -4.234 O26 UOD 39 UOD O29 O5 O 0 1 N N N 3.974 14.069 -4.998 3.974 14.069 -4.998 O29 UOD 40 UOD H1 H1 H 0 1 N N N 7.499 17.725 -5.221 7.499 17.725 -5.221 H1 UOD 41 UOD H2 H2 H 0 1 N N N 7.316 15.548 -4.037 7.316 15.547 -4.037 H2 UOD 42 UOD H3 H3 H 0 1 N N N 1.659 11.640 -3.561 1.659 11.640 -3.560 H3 UOD 43 UOD H4 H4 H 0 1 N N N 1.863 12.016 -5.305 1.863 12.016 -5.305 H4 UOD 44 UOD H5 H5 H 0 1 N N N -0.685 12.386 -3.627 -0.685 12.386 -3.627 H5 UOD 45 UOD H6 H6 H 0 1 N N N -0.419 11.183 -4.934 -0.419 11.183 -4.934 H6 UOD 46 UOD H7 H7 H 0 1 N N N -1.708 13.203 -5.735 -1.708 13.203 -5.735 H7 UOD 47 UOD H8 H8 H 0 1 N N N -0.141 13.011 -6.593 -0.141 13.010 -6.593 H8 UOD 48 UOD H9 H9 H 0 1 N N N 1.333 14.000 -3.026 1.333 14.000 -3.026 H9 UOD 49 UOD H10 H10 H 0 1 N N N 5.768 13.924 -2.747 5.768 13.924 -2.747 H10 UOD 50 UOD H11 H11 H 0 1 N N N 0.633 17.002 -4.804 0.633 17.002 -4.804 H11 UOD 51 UOD H12 H12 H 0 1 N N N -2.512 20.151 -5.575 -2.512 20.151 -5.575 H12 UOD 52 UOD H13 H13 H 0 1 N N N -1.777 19.717 -8.523 -1.777 19.717 -8.523 H13 UOD 53 UOD H14 H14 H 0 1 N N N -3.009 17.813 -7.467 -3.009 17.813 -7.467 H14 UOD 54 UOD H15 H15 H 0 1 N N N -4.236 18.960 -6.832 -4.236 18.960 -6.832 H15 UOD 55 UOD H16 H16 H 0 1 N N N -4.071 18.713 -8.603 -4.071 18.713 -8.603 H16 UOD 56 UOD H17 H17 H 0 1 N N N -2.528 22.044 -8.014 -2.528 22.044 -8.014 H17 UOD 57 UOD H18 H18 H 0 1 N N N -3.794 21.144 -8.917 -3.794 21.144 -8.917 H18 UOD 58 UOD H19 H19 H 0 1 N N N -3.959 21.392 -7.146 -3.959 21.392 -7.146 H19 UOD 59 UOD H20 H20 H 0 1 N N N 0.149 16.148 -2.502 0.148 16.148 -2.502 H20 UOD 60 UOD H21 H21 H 0 1 N N N 0.014 17.938 -2.570 0.014 17.938 -2.570 H21 UOD 61 UOD H22 H22 H 0 1 N N N -1.470 16.925 -2.556 -1.470 16.925 -2.556 H22 UOD 62 UOD H23 H23 H 0 1 N N N 4.908 13.978 -0.426 4.908 13.978 -0.426 H23 UOD 63 UOD H24 H24 H 0 1 N N N 6.127 15.279 -0.642 6.127 15.279 -0.642 H24 UOD 64 UOD H25 H25 H 0 1 N N N 4.376 15.680 -0.639 4.376 15.680 -0.639 H25 UOD 65 UOD H26 H26 H 0 1 N N N 2.646 22.118 -6.126 2.646 22.118 -6.126 H26 UOD 66 UOD H27 H27 H 0 1 N N N 1.327 20.829 -3.677 1.327 20.829 -3.677 H27 UOD 67 UOD H28 H28 H 0 1 N N N 2.442 18.612 -3.263 2.442 18.612 -3.263 H28 UOD 68 UOD H29 H29 H 0 1 N N N 4.343 21.384 -5.894 4.343 21.384 -5.894 H29 UOD 69 UOD H30 H30 H 0 1 N N N 6.347 19.977 -5.910 6.347 19.977 -5.910 H30 UOD 70 UOD H31 H31 H 0 1 N N N -0.344 24.156 -6.814 -0.344 24.156 -6.814 H31 UOD 71 UOD H32 H32 H 0 1 N N N 1.448 24.158 -6.926 1.448 24.158 -6.926 H32 UOD 72 UOD H33 H33 H 0 1 N N N 0.508 22.780 -7.593 0.508 22.780 -7.593 H33 UOD 73 UOD H34 H34 H 0 1 N N N 0.639 23.146 -3.277 0.639 23.146 -3.277 H34 UOD 74 UOD H35 H35 H 0 1 N N N 1.401 24.463 -4.232 1.401 24.463 -4.232 H35 UOD 75 UOD H36 H36 H 0 1 N N N -0.387 24.288 -4.210 -0.387 24.288 -4.210 H36 UOD 76 UOD H37 H37 H 0 1 N N N 1.659 14.594 -5.898 1.659 14.594 -5.898 H37 UOD 77 UOD H38 H38 H 0 1 N N N -1.962 18.378 -4.367 -1.962 18.378 -4.366 H38 UOD 78 UOD H39 H39 H 0 1 N N N -0.312 21.266 -7.266 -0.312 21.266 -7.266 H39 UOD 79 # # 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 UOD C23 C21 SING N N 1 UOD C21 C22 SING N N 2 UOD C21 C19 SING N N 3 UOD O20 C18 DOUB N N 4 UOD C39 C38 SING N N 5 UOD N24 C19 SING N N 6 UOD N24 C25 SING N N 7 UOD C19 C18 SING N N 8 UOD C18 N17 SING N N 9 UOD C07 N08 SING N N 10 UOD C07 C06 SING N N 11 UOD C38 C30 SING N N 12 UOD C38 C25 SING N N 13 UOD C38 C40 SING N N 14 UOD C30 C31 DOUB N E 15 UOD C37 C36 DOUB Y N 16 UOD C37 C32 SING Y N 17 UOD C36 C35 SING Y N 18 UOD C25 O26 DOUB N N 19 UOD N08 N09 SING N N 20 UOD N08 C14 SING N N 21 UOD O16 C14 DOUB N N 22 UOD N09 C10 SING N N 23 UOD O29 C11 DOUB N N 24 UOD N17 C15 SING N N 25 UOD C14 C15 SING N N 26 UOD C32 C01 DOUB Y N 27 UOD C32 C33 SING Y N 28 UOD C01 C02 SING Y N 29 UOD C06 C05 SING N N 30 UOD C35 C31 SING N N 31 UOD C35 C34 DOUB Y N 32 UOD C15 C27 SING N N 33 UOD C05 C10 SING N N 34 UOD C10 C11 SING N N 35 UOD C02 C03 DOUB Y N 36 UOD C11 O12 SING N N 37 UOD C33 C34 SING Y N 38 UOD C33 N04 DOUB Y N 39 UOD C03 N04 SING Y N 40 UOD C03 C13 SING N N 41 UOD O12 C13 SING N N 42 UOD C13 C28 SING N N 43 UOD C01 H1 SING N N 44 UOD C02 H2 SING N N 45 UOD C05 H3 SING N N 46 UOD C05 H4 SING N N 47 UOD C06 H5 SING N N 48 UOD C06 H6 SING N N 49 UOD C07 H7 SING N N 50 UOD C07 H8 SING N N 51 UOD C10 H9 SING N N 52 UOD C13 H10 SING N N 53 UOD C15 H11 SING N N 54 UOD C19 H12 SING N N 55 UOD C21 H13 SING N N 56 UOD C22 H14 SING N N 57 UOD C22 H15 SING N N 58 UOD C22 H16 SING N N 59 UOD C23 H17 SING N N 60 UOD C23 H18 SING N N 61 UOD C23 H19 SING N N 62 UOD C27 H20 SING N N 63 UOD C27 H21 SING N N 64 UOD C27 H22 SING N N 65 UOD C28 H23 SING N N 66 UOD C28 H24 SING N N 67 UOD C28 H25 SING N N 68 UOD C30 H26 SING N N 69 UOD C31 H27 SING N N 70 UOD C34 H28 SING N N 71 UOD C36 H29 SING N N 72 UOD C37 H30 SING N N 73 UOD C39 H31 SING N N 74 UOD C39 H32 SING N N 75 UOD C39 H33 SING N N 76 UOD C40 H34 SING N N 77 UOD C40 H35 SING N N 78 UOD C40 H36 SING N N 79 UOD N09 H37 SING N N 80 UOD N17 H38 SING N N 81 UOD N24 H39 SING N N 82 # # 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 UOD SMILES ACDLabs 12.01 "c1cc2nc4c1ccc(C=CC(C(=O)NC(C(NC(C(N3CCCC(C(OC2C)=O)N3)=O)C)=O)C(C)C)(C)C)c4" UOD InChI InChI 1.03 "InChI=1S/C30H39N5O5/c1-17(2)25-26(36)31-18(3)27(37)35-15-7-8-23(34-35)28(38)40-19(4)22-12-11-21-10-9-20(16-24(21)32-22)13-14-30(5,6)29(39)33-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,33,39)/b14-13+/t18-,19+,23-,25-/m0/s1" UOD InChIKey InChI 1.03 XCZDYKRNHKYRTQ-HQHUNAKVSA-N UOD SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O" UOD SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)OC(=O)[CH]4CCC[N](N4)C(=O)[CH](C)NC1=O" UOD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O1)C)C(C)C)(C)C" UOD SMILES "OpenEye OEToolkits" 2.0.7 "CC1c2ccc3ccc(cc3n2)C=CC(C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O1)C)C(C)C)(C)C" # _pdbx_chem_comp_identifier.comp_id UOD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (non-preferred name)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UOD "Create component" 2020-05-26 RCSB UOD "Initial release" 2020-06-24 RCSB ##