data_UOG # _chem_comp.id UOG _chem_comp.name "(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-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 UOG _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 6X4P _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 UOG C10 C1 C 0 1 N N N 3.177 14.019 -4.021 4.176 0.690 -0.117 C10 UOG 1 UOG C12 C2 C 0 1 N N R 5.057 14.666 -2.464 3.437 2.969 -0.554 C12 UOG 2 UOG C13 C3 C 0 1 N N N -1.085 15.540 -4.883 1.907 -3.335 -0.538 C13 UOG 3 UOG C14 C4 C 0 1 N N S -0.459 16.851 -4.415 0.972 -4.227 0.236 C14 UOG 4 UOG C01 C5 C 0 1 Y N N 6.370 16.296 -3.945 2.084 5.101 -0.581 C01 UOG 5 UOG C02 C6 C 0 1 Y N N 5.253 15.996 -3.168 2.129 3.718 -0.465 C02 UOG 6 UOG C04 C7 C 0 1 N N N 1.383 12.227 -4.465 5.113 -1.219 1.216 C04 UOG 7 UOG C05 C8 C 0 1 N N N -0.151 12.094 -4.597 5.027 -2.743 1.323 C05 UOG 8 UOG C06 C9 C 0 1 N N N -0.701 13.143 -5.573 3.579 -3.223 1.263 C06 UOG 9 UOG C09 C10 C 0 1 N N S 1.697 13.677 -4.053 3.894 -0.662 0.490 C09 UOG 10 UOG C17 C11 C 0 1 N N N -0.947 18.607 -6.051 -1.175 -3.146 0.550 C17 UOG 11 UOG C18 C12 C 0 1 N N S -1.842 19.807 -6.336 -2.580 -2.825 0.112 C18 UOG 12 UOG C20 C13 C 0 1 N N N -2.461 19.849 -7.725 -2.665 -2.912 -1.413 C20 UOG 13 UOG C21 C14 C 0 1 N N N -3.119 21.219 -7.950 -4.115 -3.167 -1.829 C21 UOG 14 UOG C22 C15 C 0 1 N N N -3.480 18.703 -7.846 -2.182 -1.597 -2.027 C22 UOG 15 UOG C24 C16 C 0 1 N N N 1.908 20.980 -4.216 -3.701 2.575 0.532 C24 UOG 16 UOG C25 C17 C 0 1 N N N -0.770 21.626 -5.077 -4.212 -1.092 0.289 C25 UOG 17 UOG C27 C18 C 0 1 N N N -0.383 16.863 -2.880 1.326 -5.694 -0.018 C27 UOG 18 UOG C29 C19 C 0 1 N N N 5.246 14.711 -0.971 4.534 3.746 0.176 C29 UOG 19 UOG C30 C20 C 0 1 N N N 1.554 21.785 -5.241 -3.523 1.260 0.466 C30 UOG 20 UOG C31 C21 C 0 1 Y N N 6.432 17.531 -4.589 0.888 5.755 -0.444 C31 UOG 21 UOG C32 C22 C 0 1 Y N N 5.329 18.396 -4.531 -0.269 4.997 -0.187 C32 UOG 22 UOG C33 C23 C 0 1 Y N N 4.218 18.020 -3.753 -0.150 3.585 -0.117 C33 UOG 23 UOG C34 C24 C 0 1 Y N N 3.111 18.872 -3.643 -1.292 2.809 0.118 C34 UOG 24 UOG C35 C25 C 0 1 Y N N 3.081 20.099 -4.325 -2.518 3.432 0.291 C35 UOG 25 UOG C36 C26 C 0 1 Y N N 4.176 20.447 -5.114 -2.625 4.830 0.237 C36 UOG 26 UOG C37 C27 C 0 1 Y N N 5.289 19.621 -5.219 -1.526 5.598 -0.002 C37 UOG 27 UOG C38 C28 C 0 1 N N N 0.337 22.681 -5.228 -4.655 0.296 0.691 C38 UOG 28 UOG C39 C29 C 0 1 N N N 0.199 23.391 -6.592 -5.858 0.714 -0.157 C39 UOG 29 UOG C40 C30 C 0 1 N N N 0.271 23.626 -4.017 -5.044 0.301 2.170 C40 UOG 30 UOG N03 N1 N 0 1 Y N N 4.215 16.880 -3.049 1.044 3.004 -0.259 N03 UOG 31 UOG N07 N2 N 0 1 N N R -0.269 14.490 -5.137 2.967 -2.750 0.019 N07 UOG 32 UOG N08 N3 N 0 1 N N N 1.139 14.641 -5.039 3.479 -1.601 -0.568 N08 UOG 33 UOG N11 N4 N 0 1 N N N 3.664 14.222 -2.740 3.233 1.657 0.093 N11 UOG 34 UOG N16 N5 N 0 1 N N N -1.236 17.981 -4.891 -0.406 -3.954 -0.235 N16 UOG 35 UOG O15 O1 O 0 1 N N N -2.304 15.392 -4.976 1.685 -3.141 -1.714 O15 UOG 36 UOG O19 O2 O 0 1 N N N 0.000 18.295 -6.761 -0.734 -2.694 1.585 O19 UOG 37 UOG O23 O3 O 0 1 N N N -0.885 20.915 -6.254 -2.954 -1.488 0.536 O23 UOG 38 UOG O26 O4 O 0 1 N N N -1.421 21.470 -4.042 -4.988 -1.843 -0.252 O26 UOG 39 UOG O28 O5 O 0 1 N N N 3.833 14.190 -5.038 5.187 0.908 -0.751 O28 UOG 40 UOG H1 H1 H 0 1 N N N 5.759 13.934 -2.890 3.715 2.828 -1.599 H1 UOG 41 UOG H2 H2 H 0 1 N N N 0.564 16.913 -4.814 1.049 -4.008 1.301 H2 UOG 42 UOG H3 H3 H 0 1 N N N 7.175 15.583 -4.047 2.987 5.658 -0.779 H3 UOG 43 UOG H4 H4 H 0 1 N N N 1.754 11.531 -3.698 5.161 -0.790 2.217 H4 UOG 44 UOG H5 H5 H 0 1 N N N 1.862 12.000 -5.429 6.014 -0.948 0.666 H5 UOG 45 UOG H6 H6 H 0 1 N N N -0.613 12.241 -3.610 5.585 -3.190 0.501 H6 UOG 46 UOG H7 H7 H 0 1 N N N -0.396 11.089 -4.970 5.468 -3.060 2.268 H7 UOG 47 UOG H8 H8 H 0 1 N N N -1.800 13.095 -5.583 3.556 -4.313 1.289 H8 UOG 48 UOG H9 H9 H 0 1 N N N -0.316 12.943 -6.584 3.028 -2.825 2.115 H9 UOG 49 UOG H10 H10 H 0 1 N N N 1.260 13.869 -3.062 3.069 -0.564 1.205 H10 UOG 50 UOG H11 H11 H 0 1 N N N -2.622 19.896 -5.565 -3.267 -3.547 0.552 H11 UOG 51 UOG H12 H12 H 0 1 N N N -1.671 19.705 -8.477 -2.036 -3.730 -1.766 H12 UOG 52 UOG H13 H13 H 0 1 N N N -2.361 22.010 -7.856 -4.622 -2.215 -1.984 H13 UOG 53 UOG H14 H14 H 0 1 N N N -3.561 21.253 -8.957 -4.131 -3.742 -2.755 H14 UOG 54 UOG H15 H15 H 0 1 N N N -3.907 21.375 -7.199 -4.625 -3.727 -1.045 H15 UOG 55 UOG H16 H16 H 0 1 N N N -2.973 17.741 -7.679 -1.149 -1.415 -1.731 H16 UOG 56 UOG H17 H17 H 0 1 N N N -4.271 18.835 -7.094 -2.243 -1.659 -3.114 H17 UOG 57 UOG H18 H18 H 0 1 N N N -3.925 18.713 -8.852 -2.810 -0.779 -1.675 H18 UOG 58 UOG H19 H19 H 0 1 N N N 1.324 20.983 -3.307 -4.658 3.009 0.746 H19 UOG 59 UOG H20 H20 H 0 1 N N N 0.208 16.002 -2.535 2.351 -5.881 0.302 H20 UOG 60 UOG H21 H21 H 0 1 N N N 0.096 17.795 -2.544 0.647 -6.334 0.544 H21 UOG 61 UOG H22 H22 H 0 1 N N N -1.399 16.801 -2.462 1.232 -5.911 -1.082 H22 UOG 62 UOG H23 H23 H 0 1 N N N 5.085 13.708 -0.550 4.249 3.882 1.219 H23 UOG 63 UOG H24 H24 H 0 1 N N N 6.268 15.045 -0.741 5.470 3.189 0.125 H24 UOG 64 UOG H25 H25 H 0 1 N N N 4.523 15.413 -0.531 4.665 4.720 -0.296 H25 UOG 65 UOG H26 H26 H 0 1 N N N 2.178 21.789 -6.123 -2.534 0.880 0.236 H26 UOG 66 UOG H27 H27 H 0 1 N N N 7.322 17.820 -5.128 0.835 6.830 -0.532 H27 UOG 67 UOG H28 H28 H 0 1 N N N 2.272 18.582 -3.027 -1.218 1.733 0.164 H28 UOG 68 UOG H29 H29 H 0 1 N N N 4.159 21.381 -5.657 -3.585 5.300 0.386 H29 UOG 69 UOG H30 H30 H 0 1 N N N 6.126 19.922 -5.832 -1.621 6.673 -0.050 H30 UOG 70 UOG H31 H31 H 0 1 N N N -0.688 24.042 -6.579 -5.579 0.708 -1.211 H31 UOG 71 UOG H32 H32 H 0 1 N N N 1.097 23.998 -6.782 -6.678 0.014 0.006 H32 UOG 72 UOG H33 H33 H 0 1 N N N 0.090 22.639 -7.387 -6.173 1.717 0.129 H33 UOG 73 UOG H34 H34 H 0 1 N N N 0.377 23.043 -3.090 -5.359 1.303 2.460 H34 UOG 74 UOG H35 H35 H 0 1 N N N 1.086 24.362 -4.082 -5.865 -0.399 2.332 H35 UOG 75 UOG H36 H36 H 0 1 N N N -0.697 24.149 -4.013 -4.187 0.000 2.772 H36 UOG 76 UOG H37 H37 H 0 1 N N N 1.551 14.472 -5.934 4.251 -1.821 -1.180 H37 UOG 77 UOG H38 H38 H 0 1 N N N 3.051 14.063 -1.966 2.456 1.488 0.648 H38 UOG 78 UOG H39 H39 H 0 1 N N N -2.008 18.305 -4.344 -0.745 -4.331 -1.062 H39 UOG 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 UOG C21 C20 SING N N 1 UOG C22 C20 SING N N 2 UOG C20 C18 SING N N 3 UOG O19 C17 DOUB N N 4 UOG C39 C38 SING N N 5 UOG C18 O23 SING N N 6 UOG C18 C17 SING N N 7 UOG O23 C25 SING N N 8 UOG C17 N16 SING N N 9 UOG C06 N07 SING N N 10 UOG C06 C05 SING N N 11 UOG C30 C38 SING N N 12 UOG C30 C24 DOUB N E 13 UOG C38 C25 SING N N 14 UOG C38 C40 SING N N 15 UOG C37 C36 DOUB Y N 16 UOG C37 C32 SING Y N 17 UOG N07 N08 SING N N 18 UOG N07 C13 SING N N 19 UOG C36 C35 SING Y N 20 UOG C25 O26 DOUB N N 21 UOG N08 C09 SING N N 22 UOG O28 C10 DOUB N N 23 UOG O15 C13 DOUB N N 24 UOG N16 C14 SING N N 25 UOG C13 C14 SING N N 26 UOG C05 C04 SING N N 27 UOG C31 C32 DOUB Y N 28 UOG C31 C01 SING Y N 29 UOG C32 C33 SING Y N 30 UOG C04 C09 SING N N 31 UOG C14 C27 SING N N 32 UOG C35 C24 SING N N 33 UOG C35 C34 DOUB Y N 34 UOG C09 C10 SING N N 35 UOG C10 N11 SING N N 36 UOG C01 C02 DOUB Y N 37 UOG C33 C34 SING Y N 38 UOG C33 N03 DOUB Y N 39 UOG C02 N03 SING Y N 40 UOG C02 C12 SING N N 41 UOG N11 C12 SING N N 42 UOG C12 C29 SING N N 43 UOG C12 H1 SING N N 44 UOG C14 H2 SING N N 45 UOG C01 H3 SING N N 46 UOG C04 H4 SING N N 47 UOG C04 H5 SING N N 48 UOG C05 H6 SING N N 49 UOG C05 H7 SING N N 50 UOG C06 H8 SING N N 51 UOG C06 H9 SING N N 52 UOG C09 H10 SING N N 53 UOG C18 H11 SING N N 54 UOG C20 H12 SING N N 55 UOG C21 H13 SING N N 56 UOG C21 H14 SING N N 57 UOG C21 H15 SING N N 58 UOG C22 H16 SING N N 59 UOG C22 H17 SING N N 60 UOG C22 H18 SING N N 61 UOG C24 H19 SING N N 62 UOG C27 H20 SING N N 63 UOG C27 H21 SING N N 64 UOG C27 H22 SING N N 65 UOG C29 H23 SING N N 66 UOG C29 H24 SING N N 67 UOG C29 H25 SING N N 68 UOG C30 H26 SING N N 69 UOG C31 H27 SING N N 70 UOG C34 H28 SING N N 71 UOG C36 H29 SING N N 72 UOG C37 H30 SING N N 73 UOG C39 H31 SING N N 74 UOG C39 H32 SING N N 75 UOG C39 H33 SING N N 76 UOG C40 H34 SING N N 77 UOG C40 H35 SING N N 78 UOG C40 H36 SING N N 79 UOG N08 H37 SING N N 80 UOG N11 H38 SING N N 81 UOG N16 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 UOG SMILES ACDLabs 12.01 "C1(NC(C)c4ccc3c(cc(C=CC(C(=O)OC(C(NC(C(N2CCCC1N2)=O)C)=O)C(C)C)(C)C)cc3)n4)=O" UOG InChI InChI 1.03 "InChI=1S/C30H39N5O5/c1-17(2)25-27(37)32-19(4)28(38)35-15-7-8-23(34-35)26(36)31-18(3)22-12-11-21-10-9-20(16-24(21)33-22)13-14-30(5,6)29(39)40-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,32,37)/b14-13+/t18-,19+,23+,25+/m1/s1" UOG InChIKey InChI 1.03 YVBYTKCYPFMUBG-FFZLYJDLSA-N UOG SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O" UOG SMILES CACTVS 3.385 "CC(C)[CH]1OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)NC(=O)[CH]4CCC[N](N4)C(=O)[CH](C)NC1=O" UOG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)N1)C)C(C)C)(C)C" UOG SMILES "OpenEye OEToolkits" 2.0.7 "CC1c2ccc3ccc(cc3n2)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C(C)C)(C)C" # _pdbx_chem_comp_identifier.comp_id UOG _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)-15-oxa-3,9,12,26,29-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 UOG "Create component" 2020-05-26 RCSB UOG "Initial release" 2020-06-24 RCSB ##