data_OZA # _chem_comp.id OZA _chem_comp.name "(5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 Br N3 O" _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 414.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZA _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 6PVJ _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 OZA C8 C1 C 0 1 N N S 34.151 45.534 24.090 -2.194 -0.749 -0.479 C8 OZA 1 OZA C4 C2 C 0 1 N N N 37.672 43.700 25.095 -5.871 0.600 0.399 C4 OZA 2 OZA C5 C3 C 0 1 N N N 35.222 45.522 22.992 -2.447 -0.624 1.028 C5 OZA 3 OZA C2 C4 C 0 1 N N N 37.168 44.022 22.733 -4.654 -0.611 2.162 C2 OZA 4 OZA N1 N1 N 0 1 N N N 36.496 45.050 23.542 -3.726 0.045 1.236 N1 OZA 5 OZA C6 C5 C 0 1 N N N 35.983 45.542 25.877 -3.740 1.172 -0.925 C6 OZA 6 OZA N N2 N 0 1 N N N 34.025 44.114 24.442 -3.247 -1.631 -1.032 N OZA 7 OZA C C6 C 0 1 N N N 35.138 43.480 24.826 -4.509 -1.170 -0.734 C OZA 8 OZA O O1 O 0 1 N N N 35.179 42.287 25.084 -5.531 -1.769 -0.997 O OZA 9 OZA C1 C7 C 0 1 N N S 36.340 44.428 24.873 -4.470 0.177 -0.040 C1 OZA 10 OZA C10 C8 C 0 1 Y N N 32.857 47.623 23.696 0.247 -0.350 -0.485 C10 OZA 11 OZA C11 C9 C 0 1 Y N N 33.775 48.339 24.409 0.021 0.974 -0.347 C11 OZA 12 OZA C12 C10 C 0 1 N N N 34.884 47.805 25.285 -1.344 1.607 -0.442 C12 OZA 13 OZA C13 C11 C 0 1 N N N 34.784 48.467 26.667 -1.253 2.899 -1.255 C13 OZA 14 OZA C14 C12 C 0 1 N N N 36.220 48.251 24.666 -1.860 1.922 0.963 C14 OZA 15 OZA C15 C13 C 0 1 Y N N 32.481 49.852 23.379 2.232 0.722 -0.093 C15 OZA 16 OZA C16 C14 C 0 1 Y N N 32.011 48.575 23.022 1.671 -0.560 -0.329 C16 OZA 17 OZA C17 C15 C 0 1 Y N N 30.914 48.482 22.172 2.472 -1.705 -0.374 C17 OZA 18 OZA C18 C16 C 0 1 Y N N 30.301 49.629 21.691 3.820 -1.529 -0.178 C18 OZA 19 OZA C19 C17 C 0 1 Y N N 30.795 50.874 22.059 4.372 -0.279 0.054 C19 OZA 20 OZA C20 C18 C 0 1 Y N N 31.881 51.015 22.904 3.603 0.872 0.103 C20 OZA 21 OZA C3 C19 C 0 1 N N N 38.131 43.321 23.690 -6.079 -0.238 1.691 C3 OZA 22 OZA C7 C20 C 0 1 N N S 34.708 46.255 25.384 -2.308 0.633 -1.135 C7 OZA 23 OZA C9 C21 C 0 1 N N N 32.788 46.127 23.699 -0.829 -1.369 -0.754 C9 OZA 24 OZA N2 N3 N 0 1 Y N N 33.561 49.687 24.228 1.206 1.623 -0.111 N2 OZA 25 OZA BR BR1 BR 0 0 N N N 29.960 52.440 21.376 6.240 -0.141 0.314 BR OZA 26 OZA H1 H1 H 0 1 N N N 37.527 42.802 25.714 -5.903 1.667 0.619 H1 OZA 27 OZA H2 H2 H 0 1 N N N 38.404 44.364 25.578 -6.610 0.339 -0.359 H2 OZA 28 OZA H3 H3 H 0 1 N N N 35.350 46.540 22.597 -2.477 -1.617 1.477 H3 OZA 29 OZA H4 H4 H 0 1 N N N 34.904 44.851 22.180 -1.650 -0.038 1.485 H4 OZA 30 OZA H5 H5 H 0 1 N N N 36.435 43.307 22.332 -4.518 -1.692 2.124 H5 OZA 31 OZA H6 H6 H 0 1 N N N 37.720 44.486 21.902 -4.489 -0.249 3.177 H6 OZA 32 OZA H8 H8 H 0 1 N N N 35.803 45.103 26.869 -4.249 1.258 -1.886 H8 OZA 33 OZA H9 H9 H 0 1 N N N 36.811 46.264 25.940 -3.704 2.146 -0.437 H9 OZA 34 OZA H10 H10 H 0 1 N N N 33.145 43.641 24.397 -3.069 -2.436 -1.543 H10 OZA 35 OZA H11 H11 H 0 1 N N N 35.587 48.086 27.315 -0.886 2.673 -2.257 H11 OZA 36 OZA H12 H12 H 0 1 N N N 34.885 49.557 26.559 -2.240 3.356 -1.324 H12 OZA 37 OZA H13 H13 H 0 1 N N N 33.808 48.232 27.116 -0.566 3.589 -0.765 H13 OZA 38 OZA H14 H14 H 0 1 N N N 37.052 47.878 25.281 -1.693 2.976 1.184 H14 OZA 39 OZA H15 H15 H 0 1 N N N 36.306 47.845 23.647 -2.927 1.705 1.016 H15 OZA 40 OZA H16 H16 H 0 1 N N N 36.257 49.350 24.627 -1.329 1.310 1.692 H16 OZA 41 OZA H17 H17 H 0 1 N N N 30.538 47.511 21.885 2.050 -2.683 -0.554 H17 OZA 42 OZA H18 H18 H 0 1 N N N 29.446 49.555 21.035 4.470 -2.391 -0.206 H18 OZA 43 OZA H19 H19 H 0 1 N N N 32.250 51.991 23.185 4.045 1.840 0.285 H19 OZA 44 OZA H20 H20 H 0 1 N N N 38.082 42.231 23.552 -6.585 0.357 2.451 H20 OZA 45 OZA H21 H21 H 0 1 N N N 39.161 43.666 23.518 -6.653 -1.138 1.470 H21 OZA 46 OZA H22 H22 H 0 1 N N N 33.949 46.090 26.163 -2.072 0.564 -2.197 H22 OZA 47 OZA H23 H23 H 0 1 N N N 32.028 45.800 24.424 -0.684 -2.231 -0.103 H23 OZA 48 OZA H24 H24 H 0 1 N N N 32.513 45.774 22.694 -0.777 -1.687 -1.795 H24 OZA 49 OZA H25 H25 H 0 1 N N N 34.097 50.424 24.641 1.301 2.579 0.023 H25 OZA 50 # # 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 OZA BR C19 SING N N 1 OZA C18 C19 DOUB Y N 2 OZA C18 C17 SING Y N 3 OZA C19 C20 SING Y N 4 OZA C17 C16 DOUB Y N 5 OZA C2 N1 SING N N 6 OZA C2 C3 SING N N 7 OZA C20 C15 DOUB Y N 8 OZA C5 N1 SING N N 9 OZA C5 C8 SING N N 10 OZA C16 C15 SING Y N 11 OZA C16 C10 SING Y N 12 OZA C15 N2 SING Y N 13 OZA N1 C1 SING N N 14 OZA C3 C4 SING N N 15 OZA C10 C9 SING N N 16 OZA C10 C11 DOUB Y N 17 OZA C9 C8 SING N N 18 OZA C8 N SING N N 19 OZA C8 C7 SING N N 20 OZA N2 C11 SING Y N 21 OZA C11 C12 SING N N 22 OZA N C SING N N 23 OZA C14 C12 SING N N 24 OZA C C1 SING N N 25 OZA C O DOUB N N 26 OZA C1 C4 SING N N 27 OZA C1 C6 SING N N 28 OZA C12 C7 SING N N 29 OZA C12 C13 SING N N 30 OZA C7 C6 SING N N 31 OZA C4 H1 SING N N 32 OZA C4 H2 SING N N 33 OZA C5 H3 SING N N 34 OZA C5 H4 SING N N 35 OZA C2 H5 SING N N 36 OZA C2 H6 SING N N 37 OZA C6 H8 SING N N 38 OZA C6 H9 SING N N 39 OZA N H10 SING N N 40 OZA C13 H11 SING N N 41 OZA C13 H12 SING N N 42 OZA C13 H13 SING N N 43 OZA C14 H14 SING N N 44 OZA C14 H15 SING N N 45 OZA C14 H16 SING N N 46 OZA C17 H17 SING N N 47 OZA C18 H18 SING N N 48 OZA C20 H19 SING N N 49 OZA C3 H20 SING N N 50 OZA C3 H21 SING N N 51 OZA C7 H22 SING N N 52 OZA C9 H23 SING N N 53 OZA C9 H24 SING N N 54 OZA N2 H25 SING N N 55 # # 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 OZA SMILES ACDLabs 12.01 "C314NC(C2(CCCN2C1)CC3C(c5c(C4)c6c(n5)cc(cc6)Br)(C)C)=O" OZA InChI InChI 1.03 "InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1" OZA InChIKey InChI 1.03 LMABZAWQQDGLLN-DQLDELGASA-N OZA SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Br)cc6[nH]c15)NC4=O" OZA SMILES CACTVS 3.385 "CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Br)cc6[nH]c15)NC4=O" OZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(c2c(c3ccc(cc3[nH]2)Br)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C" OZA SMILES "OpenEye OEToolkits" 2.0.7 "CC1(c2c(c3ccc(cc3[nH]2)Br)CC45C1CC6(CCCN6C4)C(=O)N5)C" # _pdbx_chem_comp_identifier.comp_id OZA _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 "(5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-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 OZA "Create component" 2019-07-22 RCSB OZA "Initial release" 2020-01-22 RCSB ##