data_HN7 # _chem_comp.id HN7 _chem_comp.name "1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S,2R,5S,8R,8aR)-5-[2'-oxo-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 2020-06-17 _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 347.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HN7 _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 3EJU _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 HN7 O10 O10 O 0 1 N N N 26.592 65.070 8.445 0.482 -1.950 1.074 O10 HN7 1 HN7 C10 C10 C 0 1 N N N 27.211 65.811 9.185 0.762 -0.889 0.559 C10 HN7 2 HN7 C11 C11 C 0 1 Y N N 26.465 66.934 9.880 2.172 -0.528 0.336 C11 HN7 3 HN7 C12 C12 C 0 1 Y N N 25.073 67.025 9.701 3.191 -1.407 0.716 C12 HN7 4 HN7 C13 C13 C 0 1 Y N N 24.325 68.030 10.316 4.509 -1.062 0.504 C13 HN7 5 HN7 C14 C14 C 0 1 Y N N 24.935 68.975 11.141 4.824 0.151 -0.083 C14 HN7 6 HN7 C17 C17 C 0 1 N N N 24.093 70.049 11.823 6.267 0.520 -0.312 C17 HN7 7 HN7 C18 C18 C 0 1 N N N 22.606 69.889 11.490 6.921 -0.518 -1.227 C18 HN7 8 HN7 C19 C19 C 0 1 N N N 24.218 69.902 13.342 6.343 1.899 -0.970 C19 HN7 9 HN7 C20 C20 C 0 1 N N N 24.518 71.447 11.384 7.004 0.554 1.029 C20 HN7 10 HN7 C15 C15 C 0 1 Y N N 26.330 68.890 11.330 3.822 1.026 -0.463 C15 HN7 11 HN7 C16 C16 C 0 1 Y N N 27.095 67.878 10.708 2.499 0.693 -0.263 C16 HN7 12 HN7 C9 C9 C 0 1 N N N 28.695 65.535 9.351 -0.333 0.058 0.141 C9 HN7 13 HN7 C5 C5 C 0 1 N N S 29.472 66.380 8.331 -1.692 -0.613 0.345 C5 HN7 14 HN7 C6 C6 C 0 1 N N N 29.112 66.084 6.861 -1.835 -1.802 -0.616 C6 HN7 15 HN7 C7 C7 C 0 1 N N N 29.775 67.132 5.953 -3.219 -2.438 -0.486 C7 HN7 16 HN7 C8 C8 C 0 1 N N R 31.289 67.257 6.162 -4.319 -1.381 -0.668 C8 HN7 17 HN7 O8 O8 O 0 1 N N N 31.783 68.398 5.450 -5.601 -1.973 -0.450 O8 HN7 18 HN7 N4 N4 N 0 1 N N N 30.963 66.310 8.436 -2.758 0.333 0.047 N4 HN7 19 HN7 C3 C3 C 0 1 N N N 31.513 66.494 9.804 -2.742 1.608 0.765 C3 HN7 20 HN7 C2 C2 C 0 1 N N R 32.975 66.930 9.536 -4.217 2.069 0.847 C2 HN7 21 HN7 O2 O2 O 0 1 N N N 33.859 65.839 9.819 -4.403 3.276 0.105 O2 HN7 22 HN7 C1 C1 C 0 1 N N S 33.053 67.431 8.079 -5.036 0.912 0.211 C1 HN7 23 HN7 O1 O1 O 0 1 N N N 33.883 66.584 7.251 -5.310 1.179 -1.166 O1 HN7 24 HN7 C8A C8A C 0 1 N N R 31.588 67.423 7.654 -4.075 -0.282 0.359 C8A HN7 25 HN7 H12 H12 H 0 1 N N N 24.572 66.302 9.074 2.946 -2.353 1.176 H12 HN7 26 HN7 H13 H13 H 0 1 N N N 23.259 68.077 10.151 5.297 -1.739 0.798 H13 HN7 27 HN7 H18 H18 H 0 1 N N N 22.023 69.851 12.422 6.397 -0.542 -2.182 H18 HN7 28 HN7 H18A H18A H 0 0 N N N 22.272 70.744 10.884 7.965 -0.251 -1.392 H18A HN7 29 HN7 H18B H18B H 0 0 N N N 22.455 68.957 10.925 6.867 -1.500 -0.758 H18B HN7 30 HN7 H19 H19 H 0 1 N N N 24.248 68.835 13.606 5.878 2.639 -0.318 H19 HN7 31 HN7 H19A H19A H 0 0 N N N 25.143 70.390 13.683 7.387 2.166 -1.135 H19A HN7 32 HN7 H19B H19B H 0 0 N N N 23.353 70.376 13.828 5.819 1.875 -1.925 H19B HN7 33 HN7 H20 H20 H 0 1 N N N 24.620 72.094 12.268 6.950 -0.429 1.498 H20 HN7 34 HN7 H20A H20A H 0 0 N N N 25.483 71.389 10.859 8.047 0.821 0.864 H20A HN7 35 HN7 H20B H20B H 0 0 N N N 23.757 71.866 10.709 6.538 1.293 1.681 H20B HN7 36 HN7 H15 H15 H 0 1 N N N 26.823 69.613 11.963 4.076 1.971 -0.921 H15 HN7 37 HN7 H16 H16 H 0 1 N N N 28.162 67.830 10.869 1.717 1.375 -0.564 H16 HN7 38 HN7 H9 H9 H 0 1 N N N 29.010 65.802 10.371 -0.280 0.964 0.746 H9 HN7 39 HN7 H9A H9A H 0 1 N N N 28.898 64.467 9.183 -0.209 0.316 -0.910 H9A HN7 40 HN7 H5 H5 H 0 1 N N N 29.143 67.391 8.612 -1.782 -0.958 1.375 H5 HN7 41 HN7 H6 H6 H 0 1 N N N 29.473 65.081 6.589 -1.694 -1.455 -1.640 H6 HN7 42 HN7 H6A H6A H 0 1 N N N 28.020 66.126 6.734 -1.074 -2.547 -0.382 H6A HN7 43 HN7 H7 H7 H 0 1 N N N 29.597 66.840 4.907 -3.333 -3.210 -1.247 H7 HN7 44 HN7 H7A H7A H 0 1 N N N 29.331 68.107 6.204 -3.315 -2.890 0.501 H7A HN7 45 HN7 H8 H8 H 0 1 N N N 31.782 66.349 5.785 -4.270 -0.965 -1.674 H8 HN7 46 HN7 HO8 HO8 H 0 1 N N N 31.892 69.125 6.052 -5.806 -2.700 -1.053 HO8 HN7 47 HN7 H3 H3 H 0 1 N N N 30.957 67.259 10.366 -2.335 1.470 1.766 H3 HN7 48 HN7 H3A H3A H 0 1 N N N 31.440 65.588 10.423 -2.150 2.340 0.215 H3A HN7 49 HN7 H2 H2 H 0 1 N N N 33.291 67.753 10.194 -4.510 2.215 1.887 H2 HN7 50 HN7 HO2 HO2 H 0 1 N N N 34.055 65.373 9.015 -3.880 4.022 0.430 HO2 HN7 51 HN7 H1 H1 H 0 1 N N N 33.525 68.420 7.978 -5.959 0.740 0.763 H1 HN7 52 HN7 HO1 HO1 H 0 1 N N N 34.065 67.024 6.429 -5.837 1.975 -1.315 HO1 HN7 53 HN7 H8A H8A H 0 1 N N N 31.178 68.423 7.859 -4.091 -0.684 1.372 H8A HN7 54 # # 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 HN7 O10 C10 DOUB N N 1 HN7 C10 C11 SING N N 2 HN7 C10 C9 SING N N 3 HN7 C11 C12 DOUB Y N 4 HN7 C11 C16 SING Y N 5 HN7 C12 C13 SING Y N 6 HN7 C13 C14 DOUB Y N 7 HN7 C14 C17 SING N N 8 HN7 C14 C15 SING Y N 9 HN7 C17 C18 SING N N 10 HN7 C17 C19 SING N N 11 HN7 C17 C20 SING N N 12 HN7 C15 C16 DOUB Y N 13 HN7 C9 C5 SING N N 14 HN7 C5 C6 SING N N 15 HN7 C5 N4 SING N N 16 HN7 C6 C7 SING N N 17 HN7 C7 C8 SING N N 18 HN7 C8 O8 SING N N 19 HN7 C8 C8A SING N N 20 HN7 N4 C3 SING N N 21 HN7 N4 C8A SING N N 22 HN7 C3 C2 SING N N 23 HN7 C2 O2 SING N N 24 HN7 C2 C1 SING N N 25 HN7 C1 O1 SING N N 26 HN7 C1 C8A SING N N 27 HN7 C12 H12 SING N N 28 HN7 C13 H13 SING N N 29 HN7 C18 H18 SING N N 30 HN7 C18 H18A SING N N 31 HN7 C18 H18B SING N N 32 HN7 C19 H19 SING N N 33 HN7 C19 H19A SING N N 34 HN7 C19 H19B SING N N 35 HN7 C20 H20 SING N N 36 HN7 C20 H20A SING N N 37 HN7 C20 H20B SING N N 38 HN7 C15 H15 SING N N 39 HN7 C16 H16 SING N N 40 HN7 C9 H9 SING N N 41 HN7 C9 H9A SING N N 42 HN7 C5 H5 SING N N 43 HN7 C6 H6 SING N N 44 HN7 C6 H6A SING N N 45 HN7 C7 H7 SING N N 46 HN7 C7 H7A SING N N 47 HN7 C8 H8 SING N N 48 HN7 O8 HO8 SING N N 49 HN7 C3 H3 SING N N 50 HN7 C3 H3A SING N N 51 HN7 C2 H2 SING N N 52 HN7 O2 HO2 SING N N 53 HN7 C1 H1 SING N N 54 HN7 O1 HO1 SING N N 55 HN7 C8A H8A SING N N 56 # # 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 HN7 SMILES ACDLabs 10.04 "O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3" HN7 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23" HN7 SMILES CACTVS 3.341 "CC(C)(C)c1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23" HN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O" HN7 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O" HN7 InChI InChI 1.03 "InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15+,17+,18+,19+/m0/s1" HN7 InChIKey InChI 1.03 PKZGDTMZYSPKOW-ZPKKHLQPSA-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 HN7 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone" HN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(1S,2R,4S,5S,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]-1-(4-tert-butylphenyl)ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HN7 "Create component" 2008-09-25 RCSB HN7 "Modify aromatic_flag" 2011-06-04 RCSB HN7 "Modify descriptor" 2011-06-04 RCSB HN7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HN7 _pdbx_chem_comp_synonyms.name "(1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##