data_OZ4 # _chem_comp.id OZ4 _chem_comp.name "(7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 N3 O2" _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 431.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZ4 _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 6PVH _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 OZ4 C1 C1 C 0 1 N N R 36.572 44.291 24.816 -4.243 0.297 -0.079 C1 OZ4 1 OZ4 O1 O1 O 0 1 N N N 30.062 51.508 21.456 5.858 -0.892 0.636 O1 OZ4 2 OZ4 C2 C2 C 0 1 N N S 38.014 43.723 24.965 -5.605 0.893 0.261 C2 OZ4 3 OZ4 C3 C3 C 0 1 N N N 38.245 42.748 26.119 -6.698 0.252 -0.596 C3 OZ4 4 OZ4 N N1 N 0 1 N N N 34.256 43.900 24.455 -3.184 -1.722 -0.824 N OZ4 5 OZ4 C C4 C 0 1 N N N 35.394 43.295 24.807 -4.399 -1.120 -0.598 C OZ4 6 OZ4 O O2 O 0 1 N N N 35.468 42.094 25.025 -5.469 -1.659 -0.790 O OZ4 7 OZ4 C10 C5 C 0 1 N N N 32.932 45.850 23.755 -0.748 -1.642 -0.538 C10 OZ4 8 OZ4 C11 C6 C 0 1 Y N N 32.952 47.343 23.712 0.403 -0.693 -0.325 C11 OZ4 9 OZ4 C12 C7 C 0 1 Y N N 33.893 48.112 24.339 0.289 0.652 -0.330 C12 OZ4 10 OZ4 C13 C8 C 0 1 N N N 35.060 47.654 25.178 -1.012 1.385 -0.547 C13 OZ4 11 OZ4 C14 C9 C 0 1 N N N 35.001 48.351 26.545 -0.781 2.568 -1.489 C14 OZ4 12 OZ4 C15 C10 C 0 1 N N N 36.377 48.063 24.505 -1.541 1.895 0.795 C15 OZ4 13 OZ4 C16 C11 C 0 1 Y N N 32.500 49.547 23.344 2.458 0.247 0.046 C16 OZ4 14 OZ4 C17 C12 C 0 1 Y N N 32.044 48.249 23.064 1.797 -1.003 -0.083 C17 OZ4 15 OZ4 C18 C13 C 0 1 Y N N 30.935 48.082 22.238 2.496 -2.210 0.028 C18 OZ4 16 OZ4 C19 C14 C 0 1 Y N N 30.308 49.185 21.692 3.857 -2.143 0.269 C19 OZ4 17 OZ4 C20 C15 C 0 1 Y N N 30.774 50.460 21.976 4.519 -0.931 0.398 C20 OZ4 18 OZ4 C21 C16 C 0 1 Y N N 31.887 50.691 22.809 3.833 0.288 0.289 C21 OZ4 19 OZ4 C22 C17 C 0 1 N N N 32.222 52.058 23.138 4.583 1.548 0.434 C22 OZ4 20 OZ4 C23 C18 C 0 1 N N N 31.634 53.055 22.494 5.912 1.501 0.329 C23 OZ4 21 OZ4 C24 C19 C 0 1 N N N 30.735 52.797 21.319 6.593 0.186 0.056 C24 OZ4 22 OZ4 C25 C20 C 0 1 N N N 29.628 53.829 21.220 6.692 -0.026 -1.456 C25 OZ4 23 OZ4 C26 C21 C 0 1 N N N 31.532 52.714 20.029 8.002 0.214 0.654 C26 OZ4 24 OZ4 C4 C22 C 0 1 N N N 38.336 43.158 23.583 -5.813 0.543 1.757 C4 OZ4 25 OZ4 C5 C23 C 0 1 N N N 37.534 44.054 22.645 -4.521 -0.205 2.176 C5 OZ4 26 OZ4 C6 C24 C 0 1 N N N 35.374 45.292 22.955 -2.307 -0.555 1.113 C6 OZ4 27 OZ4 C7 C25 C 0 1 N N S 34.336 45.318 24.084 -2.057 -0.881 -0.367 C7 OZ4 28 OZ4 C8 C26 C 0 1 N N S 34.933 46.104 25.326 -2.034 0.425 -1.170 C8 OZ4 29 OZ4 C9 C27 C 0 1 N N N 36.216 45.409 25.818 -3.423 1.094 -1.082 C9 OZ4 30 OZ4 N1 N2 N 0 1 N N N 36.689 44.917 23.485 -3.511 0.263 1.211 N1 OZ4 31 OZ4 N2 N3 N 0 1 Y N N 33.626 49.443 24.126 1.518 1.221 -0.111 N2 OZ4 32 OZ4 H1 H1 H 0 1 N N N 38.680 44.583 25.128 -5.595 1.974 0.118 H1 OZ4 33 OZ4 H2 H2 H 0 1 N N N 37.989 43.237 27.070 -6.965 -0.719 -0.178 H2 OZ4 34 OZ4 H3 H3 H 0 1 N N N 37.611 41.860 25.981 -7.577 0.896 -0.606 H3 OZ4 35 OZ4 H4 H4 H 0 1 N N N 39.302 42.444 26.136 -6.332 0.121 -1.614 H4 OZ4 36 OZ4 H5 H5 H 0 1 N N N 33.386 43.407 24.445 -3.078 -2.594 -1.235 H5 OZ4 37 OZ4 H6 H6 H 0 1 N N N 32.225 45.517 24.529 -0.696 -2.058 -1.544 H6 OZ4 38 OZ4 H7 H7 H 0 1 N N N 32.615 45.461 22.776 -0.697 -2.449 0.194 H7 OZ4 39 OZ4 H8 H8 H 0 1 N N N 35.850 48.021 27.162 -0.407 2.203 -2.445 H8 OZ4 40 OZ4 H9 H9 H 0 1 N N N 35.052 49.441 26.403 -1.722 3.097 -1.645 H9 OZ4 41 OZ4 H10 H10 H 0 1 N N N 34.058 48.091 27.049 -0.052 3.247 -1.048 H10 OZ4 42 OZ4 H11 H11 H 0 1 N N N 37.224 47.727 25.121 -1.288 2.948 0.910 H11 OZ4 43 OZ4 H12 H12 H 0 1 N N N 36.440 47.598 23.510 -2.625 1.776 0.827 H12 OZ4 44 OZ4 H13 H13 H 0 1 N N N 36.411 49.158 24.401 -1.089 1.322 1.605 H13 OZ4 45 OZ4 H14 H14 H 0 1 N N N 30.565 47.090 22.024 1.991 -3.160 -0.071 H14 OZ4 46 OZ4 H15 H15 H 0 1 N N N 29.454 49.054 21.043 4.419 -3.061 0.359 H15 OZ4 47 OZ4 H16 H16 H 0 1 N N N 32.951 52.266 23.908 4.072 2.481 0.619 H16 OZ4 48 OZ4 H17 H17 H 0 1 N N N 31.804 54.071 22.819 6.496 2.403 0.439 H17 OZ4 49 OZ4 H18 H18 H 0 1 N N N 29.072 53.863 22.169 5.690 -0.058 -1.884 H18 OZ4 50 OZ4 H19 H19 H 0 1 N N N 30.065 54.817 21.016 7.253 0.795 -1.902 H19 OZ4 51 OZ4 H20 H20 H 0 1 N N N 28.943 53.555 20.404 7.203 -0.968 -1.658 H20 OZ4 52 OZ4 H21 H21 H 0 1 N N N 32.324 51.958 20.135 8.506 -0.729 0.440 H21 OZ4 53 OZ4 H22 H22 H 0 1 N N N 30.863 52.431 19.203 8.566 1.036 0.214 H22 OZ4 54 OZ4 H23 H23 H 0 1 N N N 31.985 53.693 19.815 7.936 0.355 1.732 H23 OZ4 55 OZ4 H24 H24 H 0 1 N N N 38.012 42.110 23.500 -5.933 1.452 2.346 H24 OZ4 56 OZ4 H25 H25 H 0 1 N N N 39.413 43.227 23.370 -6.683 -0.103 1.877 H25 OZ4 57 OZ4 H26 H26 H 0 1 N N N 36.905 43.440 21.983 -4.234 0.067 3.192 H26 OZ4 58 OZ4 H27 H27 H 0 1 N N N 38.215 44.669 22.038 -4.659 -1.283 2.093 H27 OZ4 59 OZ4 H28 H28 H 0 1 N N N 35.438 46.290 22.497 -2.446 -1.480 1.673 H28 OZ4 60 OZ4 H29 H29 H 0 1 N N N 35.066 44.559 22.195 -1.457 -0.005 1.515 H29 OZ4 61 OZ4 H30 H30 H 0 1 N N N 34.198 45.955 26.131 -1.771 0.221 -2.208 H30 OZ4 62 OZ4 H31 H31 H 0 1 N N N 36.046 44.976 26.815 -3.908 1.073 -2.058 H31 OZ4 63 OZ4 H32 H32 H 0 1 N N N 37.038 46.138 25.870 -3.318 2.124 -0.740 H32 OZ4 64 OZ4 H34 H34 H 0 1 N N N 34.162 50.209 24.481 1.692 2.174 -0.073 H34 OZ4 65 # # 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 OZ4 C26 C24 SING N N 1 OZ4 C25 C24 SING N N 2 OZ4 C24 O1 SING N N 3 OZ4 C24 C23 SING N N 4 OZ4 O1 C20 SING N N 5 OZ4 C19 C20 DOUB Y N 6 OZ4 C19 C18 SING Y N 7 OZ4 C20 C21 SING Y N 8 OZ4 C18 C17 DOUB Y N 9 OZ4 C23 C22 DOUB N N 10 OZ4 C5 N1 SING N N 11 OZ4 C5 C4 SING N N 12 OZ4 C21 C22 SING N N 13 OZ4 C21 C16 DOUB Y N 14 OZ4 C6 N1 SING N N 15 OZ4 C6 C7 SING N N 16 OZ4 C17 C16 SING Y N 17 OZ4 C17 C11 SING Y N 18 OZ4 C16 N2 SING Y N 19 OZ4 N1 C1 SING N N 20 OZ4 C4 C2 SING N N 21 OZ4 C11 C10 SING N N 22 OZ4 C11 C12 DOUB Y N 23 OZ4 C10 C7 SING N N 24 OZ4 C7 N SING N N 25 OZ4 C7 C8 SING N N 26 OZ4 N2 C12 SING Y N 27 OZ4 C12 C13 SING N N 28 OZ4 N C SING N N 29 OZ4 C15 C13 SING N N 30 OZ4 C C1 SING N N 31 OZ4 C O DOUB N N 32 OZ4 C1 C2 SING N N 33 OZ4 C1 C9 SING N N 34 OZ4 C2 C3 SING N N 35 OZ4 C13 C8 SING N N 36 OZ4 C13 C14 SING N N 37 OZ4 C8 C9 SING N N 38 OZ4 C2 H1 SING N N 39 OZ4 C3 H2 SING N N 40 OZ4 C3 H3 SING N N 41 OZ4 C3 H4 SING N N 42 OZ4 N H5 SING N N 43 OZ4 C10 H6 SING N N 44 OZ4 C10 H7 SING N N 45 OZ4 C14 H8 SING N N 46 OZ4 C14 H9 SING N N 47 OZ4 C14 H10 SING N N 48 OZ4 C15 H11 SING N N 49 OZ4 C15 H12 SING N N 50 OZ4 C15 H13 SING N N 51 OZ4 C18 H14 SING N N 52 OZ4 C19 H15 SING N N 53 OZ4 C22 H16 SING N N 54 OZ4 C23 H17 SING N N 55 OZ4 C25 H18 SING N N 56 OZ4 C25 H19 SING N N 57 OZ4 C25 H20 SING N N 58 OZ4 C26 H21 SING N N 59 OZ4 C26 H22 SING N N 60 OZ4 C26 H23 SING N N 61 OZ4 C4 H24 SING N N 62 OZ4 C4 H25 SING N N 63 OZ4 C5 H26 SING N N 64 OZ4 C5 H27 SING N N 65 OZ4 C6 H28 SING N N 66 OZ4 C6 H29 SING N N 67 OZ4 C8 H30 SING N N 68 OZ4 C9 H31 SING N N 69 OZ4 C9 H32 SING N N 70 OZ4 N2 H34 SING N N 71 # # 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 OZ4 SMILES ACDLabs 12.01 "C421C(C)CCN1CC3(NC2=O)Cc5c(C(C3C4)(C)C)nc6c5ccc7OC(C=Cc67)(C)C" OZ4 InChI InChI 1.03 "InChI=1S/C27H33N3O2/c1-15-9-11-30-14-26-12-18-16-6-7-19-17(8-10-24(2,3)32-19)21(16)28-22(18)25(4,5)20(26)13-27(15,30)23(31)29-26/h6-8,10,15,20,28H,9,11-14H2,1-5H3,(H,29,31)/t15-,20-,26+,27+/m0/s1" OZ4 InChIKey InChI 1.03 NZXZONUAPKPCQR-CVXXBLRVSA-N OZ4 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCN2C[C@]34Cc5c([nH]c6c5ccc7OC(C)(C)C=Cc67)C(C)(C)[C@@H]3C[C@]12C(=O)N4" OZ4 SMILES CACTVS 3.385 "C[CH]1CCN2C[C]34Cc5c([nH]c6c5ccc7OC(C)(C)C=Cc67)C(C)(C)[CH]3C[C]12C(=O)N4" OZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6[nH]c5C4(C)C)C=CC(O7)(C)C)NC3=O" OZ4 SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCN2C13CC4C(c5c(c6ccc7c(c6[nH]5)C=CC(O7)(C)C)CC4(C2)NC3=O)(C)C" # _pdbx_chem_comp_identifier.comp_id OZ4 _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 "(7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-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 OZ4 "Create component" 2019-07-22 RCSB OZ4 "Initial release" 2020-01-22 RCSB ##