data_UO7 # _chem_comp.id UO7 _chem_comp.name "(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 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 521.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UO7 _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 6X4O _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 UO7 C12 C1 C 0 1 N N N 2.843 20.004 7.200 5.765 -0.589 -0.009 C12 UO7 1 UO7 C11 C2 C 0 1 N N N 3.648 18.766 7.600 6.262 -1.929 0.536 C11 UO7 2 UO7 C01 C3 C 0 1 N N N 0.382 11.915 4.717 -1.363 5.529 0.994 C01 UO7 3 UO7 C02 C4 C 0 1 N N N 0.816 12.999 5.686 -0.064 5.335 0.226 C02 UO7 4 UO7 C05 C5 C 0 1 N N S -1.467 13.450 4.070 -1.972 3.224 0.317 C05 UO7 5 UO7 C06 C6 C 0 1 N N N -1.155 12.029 4.553 -2.462 4.674 0.354 C06 UO7 6 UO7 C07 C7 C 0 1 N N N 1.315 15.349 4.855 1.419 3.418 0.253 C07 UO7 7 UO7 C08 C8 C 0 1 N N S 0.711 16.646 4.316 2.236 2.609 -0.706 C08 UO7 8 UO7 C13 C9 C 0 1 N N S 2.295 19.841 5.773 4.248 -0.491 0.181 C13 UO7 9 UO7 C14 C10 C 0 1 N N N 1.343 18.637 5.735 3.744 0.771 -0.463 C14 UO7 10 UO7 C16 C11 C 0 1 N N N 1.285 21.100 3.937 3.431 -2.764 0.286 C16 UO7 11 UO7 C17 C12 C 0 1 N N N -2.955 13.738 4.084 -3.072 2.342 -0.218 C17 UO7 12 UO7 C19 C13 C 0 1 N N N 0.410 16.557 2.829 1.575 2.526 -2.076 C19 UO7 13 UO7 C21 C14 C 0 1 N N N 3.693 21.263 7.256 6.448 0.554 0.744 C21 UO7 14 UO7 C23 C15 C 0 1 Y N N -4.916 15.721 3.249 -4.348 -0.855 -0.015 C23 UO7 15 UO7 C24 C16 C 0 1 Y N N -3.854 16.658 3.266 -3.029 -1.199 0.040 C24 UO7 16 UO7 C25 C17 C 0 1 Y N N -3.964 17.939 3.851 -2.669 -2.553 0.002 C25 UO7 17 UO7 C26 C18 C 0 1 N N R -4.768 14.319 2.633 -4.709 0.605 0.039 C26 UO7 18 UO7 C27 C19 C 0 1 Y N N -5.197 18.323 4.401 -3.668 -3.558 -0.075 C27 UO7 19 UO7 C28 C20 C 0 1 Y N N -6.246 17.392 4.398 -5.013 -3.164 -0.142 C28 UO7 20 UO7 C29 C21 C 0 1 Y N N -6.129 16.123 3.833 -5.333 -1.835 -0.117 C29 UO7 21 UO7 C31 C22 C 0 1 N N N -5.047 14.332 1.136 -5.907 0.807 0.972 C31 UO7 22 UO7 C32 C23 C 0 1 Y N N -2.892 18.854 3.853 -1.325 -2.949 0.038 C32 UO7 23 UO7 C33 C24 C 0 1 Y N N -3.057 20.127 4.427 -1.027 -4.306 0.002 C33 UO7 24 UO7 C35 C25 C 0 1 Y N N -5.265 19.606 4.944 -3.266 -4.905 -0.086 C35 UO7 25 UO7 C36 C26 C 0 1 N N N -1.945 21.094 4.475 0.404 -4.686 0.020 C36 UO7 26 UO7 C37 C27 C 0 1 N N N -0.993 21.204 3.520 1.279 -3.747 -0.317 C37 UO7 27 UO7 C38 C28 C 0 1 N N N 0.207 22.118 3.576 2.766 -3.979 -0.322 C38 UO7 28 UO7 N03 N1 N 0 1 N N R 0.455 14.308 5.151 0.218 3.933 -0.044 N03 UO7 29 UO7 N04 N2 N 0 1 N N N -0.963 14.469 5.018 -0.784 3.125 -0.576 N04 UO7 30 UO7 N09 N3 N 0 1 N N N 1.539 17.823 4.631 2.501 1.256 -0.180 N09 UO7 31 UO7 N15 N4 N 0 1 N N N 1.401 20.870 5.294 3.588 -1.643 -0.466 N15 UO7 32 UO7 N34 N5 N 0 1 Y N N -4.237 20.490 4.991 -1.992 -5.220 -0.050 N34 UO7 33 UO7 O10 O1 O 0 1 N N N 2.534 15.218 4.953 1.918 3.666 1.339 O10 UO7 34 UO7 O18 O2 O 0 1 N N N -3.378 13.955 2.800 -3.585 1.370 0.549 O18 UO7 35 UO7 O20 O3 O 0 1 N N N 0.484 18.428 6.604 4.460 1.361 -1.246 O20 UO7 36 UO7 O22 O4 O 0 1 N N N 1.989 20.533 3.094 3.815 -2.796 1.436 O22 UO7 37 UO7 O30 O5 O 0 1 N N N -3.654 13.728 5.081 -3.487 2.520 -1.340 O30 UO7 38 UO7 H1 H1 H 0 1 N N N 1.996 20.115 7.893 6.003 -0.518 -1.071 H1 UO7 39 UO7 H2 H2 H 0 1 N N N 4.035 18.894 8.622 5.846 -2.741 -0.059 H2 UO7 40 UO7 H3 H3 H 0 1 N N N 2.999 17.879 7.562 7.351 -1.961 0.484 H3 UO7 41 UO7 H4 H4 H 0 1 N N N 4.489 18.635 6.903 5.945 -2.039 1.574 H4 UO7 42 UO7 H5 H5 H 0 1 N N N 0.645 10.925 5.118 -1.222 5.222 2.029 H5 UO7 43 UO7 H6 H6 H 0 1 N N N 0.876 12.060 3.745 -1.653 6.578 0.960 H6 UO7 44 UO7 H7 H7 H 0 1 N N N 0.314 12.848 6.653 -0.132 5.871 -0.721 H7 UO7 45 UO7 H8 H8 H 0 1 N N N 1.906 12.949 5.827 0.756 5.757 0.808 H8 UO7 46 UO7 H9 H9 H 0 1 N N N -1.053 13.609 3.063 -1.690 2.904 1.316 H9 UO7 47 UO7 H10 H10 H 0 1 N N N -1.650 11.844 5.518 -3.372 4.743 0.951 H10 UO7 48 UO7 H11 H11 H 0 1 N N N -1.508 11.296 3.813 -2.659 5.028 -0.658 H11 UO7 49 UO7 H12 H12 H 0 1 N N N -0.254 16.780 4.827 3.205 3.119 -0.826 H12 UO7 50 UO7 H13 H13 H 0 1 N N N 3.127 19.681 5.071 4.014 -0.479 1.246 H13 UO7 51 UO7 H14 H14 H 0 1 N N N -0.208 15.669 2.632 0.631 1.987 -1.991 H14 UO7 52 UO7 H15 H15 H 0 1 N N N -0.133 17.459 2.510 1.386 3.532 -2.451 H15 UO7 53 UO7 H16 H16 H 0 1 N N N 1.353 16.479 2.268 2.234 1.998 -2.766 H16 UO7 54 UO7 H17 H17 H 0 1 N N N 4.092 21.392 8.273 7.527 0.485 0.609 H17 UO7 55 UO7 H18 H18 H 0 1 N N N 4.527 21.174 6.544 6.094 1.509 0.356 H18 UO7 56 UO7 H19 H19 H 0 1 N N N 3.076 22.134 6.991 6.210 0.483 1.806 H19 UO7 57 UO7 H20 H20 H 0 1 N N N -2.915 16.380 2.810 -2.268 -0.436 0.109 H20 UO7 58 UO7 H21 H21 H 0 1 N N N -5.436 13.608 3.142 -4.968 0.950 -0.961 H21 UO7 59 UO7 H22 H22 H 0 1 N N N -7.185 17.670 4.853 -5.794 -3.906 -0.209 H22 UO7 60 UO7 H23 H23 H 0 1 N N N -6.972 15.448 3.844 -6.373 -1.556 -0.193 H23 UO7 61 UO7 H24 H24 H 0 1 N N N -6.098 14.605 0.961 -6.166 1.865 1.006 H24 UO7 62 UO7 H25 H25 H 0 1 N N N -4.391 15.067 0.647 -6.758 0.236 0.599 H25 UO7 63 UO7 H26 H26 H 0 1 N N N -4.853 13.333 0.718 -5.650 0.463 1.974 H26 UO7 64 UO7 H27 H27 H 0 1 N N N -1.945 18.578 3.414 -0.549 -2.201 0.107 H27 UO7 65 UO7 H28 H28 H 0 1 N N N -6.211 19.921 5.360 -4.010 -5.686 -0.124 H28 UO7 66 UO7 H29 H29 H 0 1 N N N -1.887 21.756 5.326 0.709 -5.684 0.260 H29 UO7 67 UO7 H30 H30 H 0 1 N N N -1.101 20.584 2.642 0.909 -2.773 -0.619 H30 UO7 68 UO7 H31 H31 H 0 1 N N N 0.404 22.597 2.605 3.113 -4.115 -1.345 H31 UO7 69 UO7 H32 H32 H 0 1 N N N 0.098 22.891 4.351 3.001 -4.861 0.272 H32 UO7 70 UO7 H33 H33 H 0 1 N N N -1.167 15.384 4.669 -0.419 2.155 -0.315 H33 UO7 71 UO7 H34 H34 H 0 1 N N N 2.289 18.049 4.009 1.844 0.753 0.328 H34 UO7 72 UO7 H35 H35 H 0 1 N N N 0.868 21.414 5.943 3.280 -1.604 -1.386 H35 UO7 73 # # 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 UO7 C31 C26 SING N N 1 UO7 C26 O18 SING N N 2 UO7 C26 C23 SING N N 3 UO7 O18 C17 SING N N 4 UO7 C19 C08 SING N N 5 UO7 O22 C16 DOUB N N 6 UO7 C23 C24 DOUB Y N 7 UO7 C23 C29 SING Y N 8 UO7 C24 C25 SING Y N 9 UO7 C37 C38 SING N N 10 UO7 C37 C36 DOUB N E 11 UO7 C38 C16 SING N N 12 UO7 C29 C28 DOUB Y N 13 UO7 C25 C32 DOUB Y N 14 UO7 C25 C27 SING Y N 15 UO7 C32 C33 SING Y N 16 UO7 C16 N15 SING N N 17 UO7 C05 C17 SING N N 18 UO7 C05 C06 SING N N 19 UO7 C05 N04 SING N N 20 UO7 C17 O30 DOUB N N 21 UO7 C08 N09 SING N N 22 UO7 C08 C07 SING N N 23 UO7 C28 C27 SING Y N 24 UO7 C27 C35 DOUB Y N 25 UO7 C33 C36 SING N N 26 UO7 C33 N34 DOUB Y N 27 UO7 C06 C01 SING N N 28 UO7 N09 C14 SING N N 29 UO7 C01 C02 SING N N 30 UO7 C07 O10 DOUB N N 31 UO7 C07 N03 SING N N 32 UO7 C35 N34 SING Y N 33 UO7 N04 N03 SING N N 34 UO7 N03 C02 SING N N 35 UO7 N15 C13 SING N N 36 UO7 C14 C13 SING N N 37 UO7 C14 O20 DOUB N N 38 UO7 C13 C12 SING N N 39 UO7 C12 C21 SING N N 40 UO7 C12 C11 SING N N 41 UO7 C12 H1 SING N N 42 UO7 C11 H2 SING N N 43 UO7 C11 H3 SING N N 44 UO7 C11 H4 SING N N 45 UO7 C01 H5 SING N N 46 UO7 C01 H6 SING N N 47 UO7 C02 H7 SING N N 48 UO7 C02 H8 SING N N 49 UO7 C05 H9 SING N N 50 UO7 C06 H10 SING N N 51 UO7 C06 H11 SING N N 52 UO7 C08 H12 SING N N 53 UO7 C13 H13 SING N N 54 UO7 C19 H14 SING N N 55 UO7 C19 H15 SING N N 56 UO7 C19 H16 SING N N 57 UO7 C21 H17 SING N N 58 UO7 C21 H18 SING N N 59 UO7 C21 H19 SING N N 60 UO7 C24 H20 SING N N 61 UO7 C26 H21 SING N N 62 UO7 C28 H22 SING N N 63 UO7 C29 H23 SING N N 64 UO7 C31 H24 SING N N 65 UO7 C31 H25 SING N N 66 UO7 C31 H26 SING N N 67 UO7 C32 H27 SING N N 68 UO7 C35 H28 SING N N 69 UO7 C36 H29 SING N N 70 UO7 C37 H30 SING N N 71 UO7 C38 H31 SING N N 72 UO7 C38 H32 SING N N 73 UO7 N04 H33 SING N N 74 UO7 N09 H34 SING N N 75 UO7 N15 H35 SING N N 76 # # 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 UO7 SMILES ACDLabs 12.01 "C(C)(C)C1C(=O)NC(C(=O)N4CCCC(C(=O)OC(c3cc2cc(C=CCC(N1)=O)ncc2cc3)C)N4)C" UO7 InChI InChI 1.03 "InChI=1S/C28H35N5O5/c1-16(2)25-26(35)30-17(3)27(36)33-12-6-8-23(32-33)28(37)38-18(4)19-10-11-20-15-29-22(14-21(20)13-19)7-5-9-24(34)31-25/h5,7,10-11,13-18,23,25,32H,6,8-9,12H2,1-4H3,(H,30,35)(H,31,34)/b7-5+/t17-,18+,23-,25-/m0/s1" UO7 InChIKey InChI 1.03 MGYHGMOTCTUOQS-NGJNAYBBSA-N UO7 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)C\C=C\c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O" UO7 SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)CC=Cc2cc3cc(ccc3cn2)[CH](C)OC(=O)[CH]4CCC[N](N4)C(=O)[CH](C)NC1=O" UO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1c2ccc3cnc(cc3c2)/C=C/CC(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O1)C)C(C)C" UO7 SMILES "OpenEye OEToolkits" 2.0.7 "CC1c2ccc3cnc(cc3c2)C=CCC(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O1)C)C(C)C" # _pdbx_chem_comp_identifier.comp_id UO7 _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-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-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 UO7 "Create component" 2020-05-26 RCSB UO7 "Initial release" 2020-06-24 RCSB ##