data_OZ7 # _chem_comp.id OZ7 _chem_comp.name "(8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2020-01-17 _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 447.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZ7 _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 6PVI _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 OZ7 C1 C1 C 0 1 N N R -6.587 -4.415 29.457 -4.422 0.238 0.102 C1 OZ7 1 OZ7 C2 C2 C 0 1 N N S -5.232 -3.640 29.585 -5.765 0.791 0.564 C2 OZ7 2 OZ7 O1 O1 O 0 1 N N N -11.072 -11.209 32.705 4.352 1.593 -0.565 O1 OZ7 3 OZ7 N N1 N 0 1 N N N -8.873 -4.327 28.819 -3.375 -1.730 -0.796 N OZ7 4 OZ7 C C3 C 0 1 N N N -7.682 -3.761 28.595 -4.579 -1.166 -0.446 C OZ7 5 OZ7 O O2 O 0 1 N N N -7.513 -2.831 27.818 -5.647 -1.728 -0.564 O OZ7 6 OZ7 C10 C4 C 0 1 N N N -10.370 -5.980 29.847 -0.931 -1.597 -0.700 C10 OZ7 7 OZ7 C11 C5 C 0 1 Y N N -10.378 -7.300 30.565 0.218 -0.624 -0.640 C11 OZ7 8 OZ7 C12 C6 C 0 1 Y N N -9.333 -8.161 30.565 0.078 0.718 -0.615 C12 OZ7 9 OZ7 C13 C7 C 0 1 N N N -7.968 -7.911 29.940 -1.257 1.422 -0.645 C13 OZ7 10 OZ7 C14 C8 C 0 1 N N N -7.678 -9.044 28.946 -1.173 2.641 -1.565 C14 OZ7 11 OZ7 C15 C9 C 0 1 N N N -6.942 -8.012 31.077 -1.630 1.872 0.769 C15 OZ7 12 OZ7 C16 C10 C 0 1 Y N N -10.947 -9.162 31.742 2.288 0.354 -0.570 C16 OZ7 13 OZ7 C17 C11 C 0 1 Y N N -11.434 -7.909 31.333 1.638 -0.908 -0.612 C17 OZ7 14 OZ7 C18 C12 C 0 1 Y N N -12.697 -7.507 31.747 2.373 -2.098 -0.628 C18 OZ7 15 OZ7 C19 C13 C 0 1 Y N N -13.453 -8.320 32.573 3.740 -1.998 -0.583 C19 OZ7 16 OZ7 C20 C14 C 0 1 Y N N -12.967 -9.550 32.997 4.391 -0.763 -0.532 C20 OZ7 17 OZ7 C21 C15 C 0 1 Y N N -11.720 -9.995 32.544 3.677 0.417 -0.543 C21 OZ7 18 OZ7 C22 C16 C 0 1 N N N -11.068 -11.810 33.949 5.155 1.928 0.460 C22 OZ7 19 OZ7 C23 C17 C 0 1 N N N -12.145 -12.001 34.683 6.020 1.163 1.037 C23 OZ7 20 OZ7 C24 C18 C 0 1 N N N -13.548 -11.638 34.285 6.332 -0.275 0.768 C24 OZ7 21 OZ7 C25 C19 C 0 1 N N N -14.446 -11.686 35.510 5.811 -1.121 1.931 C25 OZ7 22 OZ7 C26 C20 C 0 1 N N N -14.048 -12.574 33.197 7.850 -0.443 0.673 C26 OZ7 23 OZ7 C3 C21 C 0 1 N N N -4.554 -3.215 28.286 -6.910 0.124 -0.202 C3 OZ7 24 OZ7 C4 C22 C 0 1 N N N -5.555 -2.464 30.509 -5.833 0.424 2.068 C4 OZ7 25 OZ7 C5 C23 C 0 1 N N N -6.778 -2.931 31.288 -4.491 -0.293 2.366 C5 OZ7 26 OZ7 C6 C24 C 0 1 N N N -8.359 -4.836 31.088 -2.385 -0.609 1.106 C6 OZ7 27 OZ7 C7 C25 C 0 1 N N S -8.940 -5.421 29.795 -2.234 -0.870 -0.397 C7 OZ7 28 OZ7 C8 C26 C 0 1 N N S -7.949 -6.515 29.236 -2.320 0.449 -1.172 C8 OZ7 29 OZ7 C9 C27 C 0 1 N N N -6.527 -5.916 29.096 -3.705 1.090 -0.938 C9 OZ7 30 OZ7 N1 N2 N 0 1 N N N -7.008 -4.316 30.863 -3.577 0.206 1.321 N1 OZ7 31 OZ7 N2 N3 N 0 1 Y N N -9.658 -9.302 31.265 1.313 1.311 -0.563 N2 OZ7 32 OZ7 O2 O3 O 0 1 N N N -13.690 -10.216 33.976 5.744 -0.738 -0.436 O2 OZ7 33 OZ7 H1 H1 H 0 1 N N N -4.534 -4.299 30.122 -5.797 1.873 0.433 H1 OZ7 34 OZ7 H2 H2 H 0 1 N N N -9.692 -4.015 28.337 -3.283 -2.583 -1.247 H2 OZ7 35 OZ7 H3 H3 H 0 1 N N N -11.020 -5.271 30.381 -0.983 -2.036 -1.697 H3 OZ7 36 OZ7 H4 H4 H 0 1 N N N -10.744 -6.120 28.822 -0.777 -2.387 0.036 H4 OZ7 37 OZ7 H5 H5 H 0 1 N N N -7.699 -10.009 29.473 -0.911 2.318 -2.573 H5 OZ7 38 OZ7 H6 H6 H 0 1 N N N -8.442 -9.042 28.155 -2.138 3.148 -1.586 H6 OZ7 39 OZ7 H7 H7 H 0 1 N N N -6.685 -8.893 28.497 -0.410 3.325 -1.193 H7 OZ7 40 OZ7 H8 H8 H 0 1 N N N -7.124 -7.211 31.808 -1.347 2.916 0.905 H8 OZ7 41 OZ7 H9 H9 H 0 1 N N N -7.039 -8.989 31.572 -2.706 1.766 0.912 H9 OZ7 42 OZ7 H10 H10 H 0 1 N N N -5.927 -7.909 30.665 -1.104 1.255 1.498 H10 OZ7 43 OZ7 H11 H11 H 0 1 N N N -13.091 -6.555 31.423 1.882 -3.059 -0.674 H11 OZ7 44 OZ7 H12 H12 H 0 1 N N N -14.432 -7.994 32.892 4.331 -2.902 -0.587 H12 OZ7 45 OZ7 H13 H13 H 0 1 N N N -10.121 -12.145 34.345 5.068 2.935 0.838 H13 OZ7 46 OZ7 H14 H14 H 0 1 N N N -12.008 -12.457 35.652 6.598 1.626 1.823 H14 OZ7 47 OZ7 H15 H15 H 0 1 N N N -14.058 -10.999 36.277 4.733 -0.989 2.023 H15 OZ7 48 OZ7 H16 H16 H 0 1 N N N -15.466 -11.383 35.229 6.034 -2.171 1.745 H16 OZ7 49 OZ7 H17 H17 H 0 1 N N N -14.465 -12.710 35.911 6.296 -0.805 2.855 H17 OZ7 50 OZ7 H18 H18 H 0 1 N N N -13.902 -13.617 33.514 8.309 -0.136 1.613 H18 OZ7 51 OZ7 H19 H19 H 0 1 N N N -15.118 -12.391 33.019 8.087 -1.489 0.477 H19 OZ7 52 OZ7 H20 H20 H 0 1 N N N -13.486 -12.391 32.269 8.234 0.175 -0.138 H20 OZ7 53 OZ7 H21 H21 H 0 1 N N N -3.619 -2.684 28.517 -7.105 -0.861 0.222 H21 OZ7 54 OZ7 H22 H22 H 0 1 N N N -4.330 -4.106 27.681 -7.807 0.738 -0.121 H22 OZ7 55 OZ7 H23 H23 H 0 1 N N N -5.225 -2.549 27.723 -6.634 0.021 -1.251 H23 OZ7 56 OZ7 H24 H24 H 0 1 N N N -4.714 -2.258 31.188 -5.924 1.326 2.674 H24 OZ7 57 OZ7 H25 H25 H 0 1 N N N -5.785 -1.560 29.926 -6.671 -0.247 2.257 H25 OZ7 58 OZ7 H26 H26 H 0 1 N N N -6.584 -2.888 32.370 -4.124 -0.021 3.356 H26 OZ7 59 OZ7 H27 H27 H 0 1 N N N -7.650 -2.305 31.047 -4.610 -1.373 2.287 H27 OZ7 60 OZ7 H28 H28 H 0 1 N N N -9.007 -4.018 31.437 -2.490 -1.557 1.633 H28 OZ7 61 OZ7 H29 H29 H 0 1 N N N -8.319 -5.624 31.854 -1.506 -0.080 1.475 H29 OZ7 62 OZ7 H30 H30 H 0 1 N N N -8.286 -6.707 28.207 -2.162 0.266 -2.235 H30 OZ7 63 OZ7 H31 H31 H 0 1 N N N -5.838 -6.434 29.779 -4.273 1.097 -1.868 H31 OZ7 64 OZ7 H32 H32 H 0 1 N N N -6.175 -6.034 28.060 -3.585 2.108 -0.566 H32 OZ7 65 OZ7 H34 H34 H 0 1 N N N -9.064 -10.094 31.404 1.471 2.268 -0.527 H34 OZ7 66 # # 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 OZ7 O C DOUB N N 1 OZ7 C3 C2 SING N N 2 OZ7 C N SING N N 3 OZ7 C C1 SING N N 4 OZ7 N C7 SING N N 5 OZ7 C14 C13 SING N N 6 OZ7 C9 C8 SING N N 7 OZ7 C9 C1 SING N N 8 OZ7 C8 C7 SING N N 9 OZ7 C8 C13 SING N N 10 OZ7 C1 C2 SING N N 11 OZ7 C1 N1 SING N N 12 OZ7 C2 C4 SING N N 13 OZ7 C7 C10 SING N N 14 OZ7 C7 C6 SING N N 15 OZ7 C10 C11 SING N N 16 OZ7 C13 C12 SING N N 17 OZ7 C13 C15 SING N N 18 OZ7 C4 C5 SING N N 19 OZ7 C12 C11 DOUB Y N 20 OZ7 C12 N2 SING Y N 21 OZ7 C11 C17 SING Y N 22 OZ7 N1 C6 SING N N 23 OZ7 N1 C5 SING N N 24 OZ7 N2 C16 SING Y N 25 OZ7 C17 C16 DOUB Y N 26 OZ7 C17 C18 SING Y N 27 OZ7 C16 C21 SING Y N 28 OZ7 C18 C19 DOUB Y N 29 OZ7 C21 O1 SING N N 30 OZ7 C21 C20 DOUB Y N 31 OZ7 C19 C20 SING Y N 32 OZ7 O1 C22 SING N N 33 OZ7 C20 O2 SING N N 34 OZ7 C26 C24 SING N N 35 OZ7 C22 C23 DOUB N N 36 OZ7 O2 C24 SING N N 37 OZ7 C24 C23 SING N N 38 OZ7 C24 C25 SING N N 39 OZ7 C2 H1 SING N N 40 OZ7 N H2 SING N N 41 OZ7 C10 H3 SING N N 42 OZ7 C10 H4 SING N N 43 OZ7 C14 H5 SING N N 44 OZ7 C14 H6 SING N N 45 OZ7 C14 H7 SING N N 46 OZ7 C15 H8 SING N N 47 OZ7 C15 H9 SING N N 48 OZ7 C15 H10 SING N N 49 OZ7 C18 H11 SING N N 50 OZ7 C19 H12 SING N N 51 OZ7 C22 H13 SING N N 52 OZ7 C23 H14 SING N N 53 OZ7 C25 H15 SING N N 54 OZ7 C25 H16 SING N N 55 OZ7 C25 H17 SING N N 56 OZ7 C26 H18 SING N N 57 OZ7 C26 H19 SING N N 58 OZ7 C26 H20 SING N N 59 OZ7 C3 H21 SING N N 60 OZ7 C3 H22 SING N N 61 OZ7 C3 H23 SING N N 62 OZ7 C4 H24 SING N N 63 OZ7 C4 H25 SING N N 64 OZ7 C5 H26 SING N N 65 OZ7 C5 H27 SING N N 66 OZ7 C6 H28 SING N N 67 OZ7 C6 H29 SING N N 68 OZ7 C8 H30 SING N N 69 OZ7 C9 H31 SING N N 70 OZ7 C9 H32 SING N N 71 OZ7 N2 H34 SING N N 72 # # 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 OZ7 SMILES ACDLabs 12.01 "C127C(CCN1CC6(NC2=O)Cc5c3c(c4OC=CC(C)(C)Oc4cc3)nc5C(C)(C)C6C7)C" OZ7 InChI InChI 1.03 "InChI=1S/C27H33N3O3/c1-15-8-10-30-14-26-12-17-16-6-7-18-21(32-11-9-24(2,3)33-18)20(16)28-22(17)25(4,5)19(26)13-27(15,30)23(31)29-26/h6-7,9,11,15,19,28H,8,10,12-14H2,1-5H3,(H,29,31)/t15-,19-,26+,27+/m0/s1" OZ7 InChIKey InChI 1.03 CHODRHYJOPXZLV-ZYHIPPEZSA-N OZ7 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCN2C[C@]34Cc5c([nH]c6c7OC=CC(C)(C)Oc7ccc56)C(C)(C)[C@@H]3C[C@]12C(=O)N4" OZ7 SMILES CACTVS 3.385 "C[CH]1CCN2C[C]34Cc5c([nH]c6c7OC=CC(C)(C)Oc7ccc56)C(C)(C)[CH]3C[C]12C(=O)N4" OZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6[nH]c5C4(C)C)OC=CC(O7)(C)C)NC3=O" OZ7 SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCN2C13CC4C(c5c(c6ccc7c(c6[nH]5)OC=CC(O7)(C)C)CC4(C2)NC3=O)(C)C" # _pdbx_chem_comp_identifier.comp_id OZ7 _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 "(8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OZ7 "Create component" 2019-07-22 RCSB OZ7 "Initial release" 2020-01-22 RCSB ##