data_HN6 # _chem_comp.id HN6 _chem_comp.name "(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H31 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 333.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HN6 _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 3EJT _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 HN6 O8 O8 O 0 1 N N N 31.662 68.128 5.531 5.769 -1.713 -0.001 O8 HN6 1 HN6 C8 C8 C 0 1 N N R 31.218 66.984 6.262 4.432 -1.350 0.352 C8 HN6 2 HN6 C8A C8A C 0 1 N N R 31.540 67.186 7.746 3.991 -0.142 -0.466 C8A HN6 3 HN6 N4 N4 N 0 1 N N N 30.967 66.077 8.561 2.622 0.221 -0.016 N4 HN6 4 HN6 C3 C3 C 0 1 N N N 31.531 66.336 9.910 2.399 1.582 -0.506 C3 HN6 5 HN6 C2 C2 C 0 1 N N R 32.987 66.781 9.616 3.793 2.253 -0.552 C2 HN6 6 HN6 O2 O2 O 0 1 N N N 33.876 65.669 9.845 3.855 3.335 0.379 O2 HN6 7 HN6 C1 C1 C 0 1 N N S 33.006 67.279 8.152 4.791 1.133 -0.146 C1 HN6 8 HN6 O1 O1 O 0 1 N N N 33.865 66.451 7.328 5.098 1.206 1.248 O1 HN6 9 HN6 C7 C7 C 0 1 N N N 29.698 66.821 6.082 3.475 -2.507 0.025 C7 HN6 10 HN6 C6 C6 C 0 1 N N N 29.096 65.758 7.017 2.028 -2.101 0.302 C6 HN6 11 HN6 C5 C5 C 0 1 N N R 29.470 66.034 8.483 1.678 -0.802 -0.440 C5 HN6 12 HN6 C9 C9 C 0 1 N N N 28.900 64.982 9.454 0.254 -0.370 -0.085 C9 HN6 13 HN6 C10 C10 C 0 1 N N N 27.375 64.814 9.471 -0.743 -1.383 -0.654 C10 HN6 14 HN6 C11 C11 C 0 1 Y N N 26.652 65.943 10.183 -2.148 -0.894 -0.415 C11 HN6 15 HN6 C16 C16 C 0 1 Y N N 26.778 66.143 11.564 -2.772 -0.098 -1.357 C16 HN6 16 HN6 C15 C15 C 0 1 Y N N 26.088 67.191 12.189 -4.061 0.350 -1.138 C15 HN6 17 HN6 C14 C14 C 0 1 Y N N 25.241 68.056 11.482 -4.726 0.003 0.023 C14 HN6 18 HN6 C17 C17 C 0 1 N N N 24.499 69.199 12.157 -6.131 0.492 0.262 C17 HN6 19 HN6 C20 C20 C 0 1 N N N 24.913 70.521 11.507 -7.045 -0.017 -0.854 C20 HN6 20 HN6 C19 C19 C 0 1 N N N 24.830 69.284 13.647 -6.631 -0.032 1.610 C19 HN6 21 HN6 C18 C18 C 0 1 N N N 22.993 69.009 11.988 -6.143 2.022 0.273 C18 HN6 22 HN6 C13 C13 C 0 1 Y N N 25.061 67.860 9.995 -4.102 -0.794 0.965 C13 HN6 23 HN6 C12 C12 C 0 1 Y N N 25.821 66.754 9.422 -2.814 -1.246 0.743 C12 HN6 24 HN6 HO8 HO8 H 0 1 N N N 31.761 68.864 6.123 6.110 -2.476 0.485 HO8 HN6 25 HN6 H8 H8 H 0 1 N N N 31.727 66.082 5.891 4.381 -1.115 1.415 H8 HN6 26 HN6 H8A H8A H 0 1 N N N 31.095 68.174 7.935 4.008 -0.368 -1.533 H8A HN6 27 HN6 H3 H3 H 0 1 N N N 30.969 67.120 10.438 1.962 1.555 -1.504 H3 HN6 28 HN6 H3A H3A H 0 1 N N N 31.480 65.456 10.569 1.744 2.124 0.177 H3A HN6 29 HN6 H2 H2 H 0 1 N N N 33.329 67.592 10.275 4.010 2.607 -1.560 H2 HN6 30 HN6 HO2 HO2 H 0 1 N N N 34.072 65.244 9.018 3.221 4.043 0.201 HO2 HN6 31 HN6 H1 H1 H 0 1 N N N 33.412 68.294 8.033 5.699 1.185 -0.746 H1 HN6 32 HN6 HO1 HO1 H 0 1 N N N 33.433 66.270 6.502 5.601 1.993 1.500 HO1 HN6 33 HN6 H7 H7 H 0 1 N N N 29.218 67.786 6.300 3.579 -2.773 -1.026 H7 HN6 34 HN6 H7A H7A H 0 1 N N N 29.519 66.493 5.047 3.730 -3.369 0.641 H7A HN6 35 HN6 H6 H6 H 0 1 N N N 28.001 65.776 6.919 1.362 -2.896 -0.033 H6 HN6 36 HN6 H6A H6A H 0 1 N N N 29.497 64.774 6.733 1.895 -1.950 1.373 H6A HN6 37 HN6 H5 H5 H 0 1 N N N 29.027 66.992 8.794 1.760 -0.957 -1.515 H5 HN6 38 HN6 H9 H9 H 0 1 N N N 29.330 64.011 9.168 0.147 -0.326 0.999 H9 HN6 39 HN6 H9A H9A H 0 1 N N N 29.167 65.337 10.460 0.055 0.613 -0.511 H9A HN6 40 HN6 H10 H10 H 0 1 N N N 27.021 64.783 8.430 -0.574 -1.496 -1.725 H10 HN6 41 HN6 H10A H10A H 0 0 N N N 27.154 63.887 10.020 -0.604 -2.345 -0.162 H10A HN6 42 HN6 H16 H16 H 0 1 N N N 27.408 65.488 12.148 -2.253 0.173 -2.265 H16 HN6 43 HN6 H15 H15 H 0 1 N N N 26.213 67.337 13.252 -4.549 0.973 -1.874 H15 HN6 44 HN6 H20 H20 H 0 1 N N N 25.012 71.296 12.282 -7.037 -1.107 -0.862 H20 HN6 45 HN6 H20A H20A H 0 0 N N N 25.877 70.391 10.993 -8.062 0.337 -0.681 H20A HN6 46 HN6 H20B H20B H 0 0 N N N 24.147 70.827 10.779 -6.689 0.356 -1.814 H20B HN6 47 HN6 H19 H19 H 0 1 N N N 25.922 69.304 13.780 -5.980 0.331 2.405 H19 HN6 48 HN6 H19A H19A H 0 0 N N N 24.392 70.201 14.068 -7.647 0.322 1.783 H19A HN6 49 HN6 H19B H19B H 0 0 N N N 24.414 68.407 14.165 -6.622 -1.122 1.602 H19B HN6 50 HN6 H18 H18 H 0 1 N N N 22.515 68.963 12.978 -5.787 2.395 -0.687 H18 HN6 51 HN6 H18A H18A H 0 0 N N N 22.578 69.855 11.420 -7.160 2.376 0.446 H18A HN6 52 HN6 H18B H18B H 0 0 N N N 22.801 68.072 11.445 -5.492 2.385 1.068 H18B HN6 53 HN6 H13 H13 H 0 1 N N N 24.418 68.491 9.400 -4.621 -1.066 1.872 H13 HN6 54 HN6 H12 H12 H 0 1 N N N 25.734 66.558 8.363 -2.328 -1.871 1.477 H12 HN6 55 # # 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 HN6 O8 C8 SING N N 1 HN6 C8 C8A SING N N 2 HN6 C8 C7 SING N N 3 HN6 C8A N4 SING N N 4 HN6 C8A C1 SING N N 5 HN6 N4 C3 SING N N 6 HN6 N4 C5 SING N N 7 HN6 C3 C2 SING N N 8 HN6 C2 O2 SING N N 9 HN6 C2 C1 SING N N 10 HN6 C1 O1 SING N N 11 HN6 C7 C6 SING N N 12 HN6 C6 C5 SING N N 13 HN6 C5 C9 SING N N 14 HN6 C9 C10 SING N N 15 HN6 C10 C11 SING N N 16 HN6 C11 C16 DOUB Y N 17 HN6 C11 C12 SING Y N 18 HN6 C16 C15 SING Y N 19 HN6 C15 C14 DOUB Y N 20 HN6 C14 C17 SING N N 21 HN6 C14 C13 SING Y N 22 HN6 C17 C20 SING N N 23 HN6 C17 C19 SING N N 24 HN6 C17 C18 SING N N 25 HN6 C13 C12 DOUB Y N 26 HN6 O8 HO8 SING N N 27 HN6 C8 H8 SING N N 28 HN6 C8A H8A SING N N 29 HN6 C3 H3 SING N N 30 HN6 C3 H3A SING N N 31 HN6 C2 H2 SING N N 32 HN6 O2 HO2 SING N N 33 HN6 C1 H1 SING N N 34 HN6 O1 HO1 SING N N 35 HN6 C7 H7 SING N N 36 HN6 C7 H7A SING N N 37 HN6 C6 H6 SING N N 38 HN6 C6 H6A SING N N 39 HN6 C5 H5 SING N N 40 HN6 C9 H9 SING N N 41 HN6 C9 H9A SING N N 42 HN6 C10 H10 SING N N 43 HN6 C10 H10A SING N N 44 HN6 C16 H16 SING N N 45 HN6 C15 H15 SING N N 46 HN6 C20 H20 SING N N 47 HN6 C20 H20A SING N N 48 HN6 C20 H20B SING N N 49 HN6 C19 H19 SING N N 50 HN6 C19 H19A SING N N 51 HN6 C19 H19B SING N N 52 HN6 C18 H18 SING N N 53 HN6 C18 H18A SING N N 54 HN6 C18 H18B SING N N 55 HN6 C13 H13 SING N N 56 HN6 C12 H12 SING N N 57 # # 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 HN6 SMILES ACDLabs 10.04 "OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C" HN6 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1" HN6 SMILES CACTVS 3.341 "CC(C)(C)c1ccc(CC[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23)cc1" HN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)CC[C@@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O" HN6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)CCC2CCC(C3N2CC(C3O)O)O" HN6 InChI InChI 1.03 "InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1" HN6 InChIKey InChI 1.03 QXPSLCODOUKVQZ-FVVUREQNSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier HN6 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol" HN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2R,4S,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HN6 "Create component" 2008-09-25 RCSB HN6 "Modify aromatic_flag" 2011-06-04 RCSB HN6 "Modify descriptor" 2011-06-04 RCSB HN6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HN6 _pdbx_chem_comp_synonyms.name "(1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##