data_SA6 # _chem_comp.id SA6 _chem_comp.name "(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 281.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SA6 _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 3MI0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SA6 C1 C1 C 0 1 N N N 16.091 28.405 45.876 4.256 1.929 0.556 C1 SA6 1 SA6 C2 C2 C 0 1 N N N 14.811 28.553 45.017 3.756 0.507 0.294 C2 SA6 2 SA6 C3 C3 C 0 1 N N R 13.475 29.206 45.681 2.238 0.458 0.479 C3 SA6 3 SA6 C4 C4 C 0 1 N N S 13.598 30.593 46.383 1.722 -0.993 0.342 C4 SA6 4 SA6 C5 C5 C 0 1 N N N 13.375 31.830 45.359 1.521 -1.635 1.717 C5 SA6 5 SA6 O6 O6 O 0 1 N N N 14.933 30.783 46.919 2.608 -1.777 -0.460 O6 SA6 6 SA6 C7 C7 C 0 1 N N N 12.826 28.378 46.815 1.543 1.205 -0.638 C7 SA6 7 SA6 O8 O8 O 0 1 N N N 12.730 27.178 46.836 1.875 2.294 -1.057 O8 SA6 8 SA6 N9 N9 N 0 1 N N N 12.395 29.143 47.755 0.505 0.487 -1.099 N9 SA6 9 SA6 C10 C10 C 0 1 N N R 12.561 30.566 47.569 0.369 -0.781 -0.372 C10 SA6 10 SA6 C11 C11 C 0 1 N N N 13.204 31.235 48.749 0.106 -1.909 -1.336 C11 SA6 11 SA6 O12 O12 O 0 1 N N N 13.564 30.688 49.800 -0.873 -2.603 -1.201 O12 SA6 12 SA6 C13 C13 C 0 1 N N S 11.057 31.084 47.331 -0.762 -0.685 0.653 C13 SA6 13 SA6 O14 O14 O 0 1 N N N 10.593 30.544 46.033 -0.469 0.355 1.589 O14 SA6 14 SA6 C15 C15 C 0 1 N N S 9.936 30.630 48.405 -2.076 -0.370 -0.065 C15 SA6 15 SA6 C16 C16 C 0 1 N N N 10.159 31.012 49.994 -3.246 -0.611 0.891 C16 SA6 16 SA6 C17 C17 C 0 1 N N N 8.908 30.882 50.884 -4.521 -0.048 0.249 C17 SA6 17 SA6 C18 C18 C 0 1 N N N 7.818 31.841 50.358 -4.397 1.475 0.184 C18 SA6 18 SA6 C19 C19 C 0 1 N N N 7.623 31.726 48.821 -3.076 1.862 -0.414 C19 SA6 19 SA6 C20 C20 C 0 1 N N N 8.554 31.167 48.001 -2.065 1.061 -0.518 C20 SA6 20 SA6 H1 H1 H 0 1 N N N 16.888 27.949 45.271 5.337 1.964 0.424 H1 SA6 21 SA6 H1A H1A H 0 1 N N N 16.416 29.397 46.223 3.782 2.616 -0.145 H1A SA6 22 SA6 H1B H1B H 0 1 N N N 15.878 27.764 46.744 4.005 2.220 1.576 H1B SA6 23 SA6 H2 H2 H 0 1 N N N 15.081 29.199 44.169 4.006 0.216 -0.726 H2 SA6 24 SA6 H2A H2A H 0 1 N N N 14.533 27.537 44.700 4.230 -0.180 0.994 H2A SA6 25 SA6 H3 H3 H 0 1 N N N 12.897 29.262 44.747 1.959 0.872 1.449 H3 SA6 26 SA6 H5 H5 H 0 1 N N N 13.472 32.780 45.904 0.811 -1.042 2.294 H5 SA6 27 SA6 H5A H5A H 0 1 N N N 14.131 31.786 44.561 1.133 -2.646 1.593 H5A SA6 28 SA6 H5B H5B H 0 1 N N N 12.370 31.763 44.916 2.474 -1.673 2.243 H5B SA6 29 SA6 HO6 HO6 H 0 1 N N N 14.987 31.632 47.342 3.500 -1.858 -0.096 HO6 SA6 30 SA6 HN9 HN9 H 0 1 N N N 11.965 28.770 48.577 -0.079 0.770 -1.820 HN9 SA6 31 SA6 H11 H11 H 0 1 N N N 13.369 32.300 48.674 0.793 -2.097 -2.148 H11 SA6 32 SA6 H13 H13 H 0 1 N N N 11.138 32.179 47.404 -0.855 -1.633 1.182 H13 SA6 33 SA6 HO14 HO14 H 0 0 N N N 9.704 30.836 45.868 -0.373 1.230 1.187 HO14 SA6 34 SA6 H15 H15 H 0 1 N N N 10.026 29.535 48.359 -2.178 -1.021 -0.933 H15 SA6 35 SA6 H16 H16 H 0 1 N N N 10.924 30.331 50.395 -3.365 -1.681 1.063 H16 SA6 36 SA6 H16A H16A H 0 0 N N N 10.492 32.059 50.040 -3.058 -0.104 1.837 H16A SA6 37 SA6 H17 H17 H 0 1 N N N 8.537 29.847 50.852 -4.632 -0.450 -0.758 H17 SA6 38 SA6 H17A H17A H 0 0 N N N 9.163 31.145 51.921 -5.386 -0.320 0.853 H17A SA6 39 SA6 H18 H18 H 0 1 N N N 6.866 31.593 50.851 -5.203 1.877 -0.431 H18 SA6 40 SA6 H18A H18A H 0 0 N N N 8.115 32.873 50.597 -4.473 1.887 1.190 H18A SA6 41 SA6 H19 H19 H 0 1 N N N 6.711 32.105 48.385 -2.962 2.872 -0.780 H19 SA6 42 SA6 H20 H20 H 0 1 N N N 8.294 31.093 46.955 -1.157 1.446 -0.958 H20 SA6 43 # 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 SA6 C1 C2 SING N N 1 SA6 C2 C3 SING N N 2 SA6 C3 C4 SING N N 3 SA6 C3 C7 SING N N 4 SA6 C4 C5 SING N N 5 SA6 C4 O6 SING N N 6 SA6 C4 C10 SING N N 7 SA6 C7 O8 DOUB N N 8 SA6 C7 N9 SING N N 9 SA6 N9 C10 SING N N 10 SA6 C10 C11 SING N N 11 SA6 C10 C13 SING N N 12 SA6 C11 O12 DOUB N N 13 SA6 C13 O14 SING N N 14 SA6 C13 C15 SING N N 15 SA6 C15 C16 SING N N 16 SA6 C15 C20 SING N N 17 SA6 C16 C17 SING N N 18 SA6 C17 C18 SING N N 19 SA6 C18 C19 SING N N 20 SA6 C19 C20 DOUB N N 21 SA6 C1 H1 SING N N 22 SA6 C1 H1A SING N N 23 SA6 C1 H1B SING N N 24 SA6 C2 H2 SING N N 25 SA6 C2 H2A SING N N 26 SA6 C3 H3 SING N N 27 SA6 C5 H5 SING N N 28 SA6 C5 H5A SING N N 29 SA6 C5 H5B SING N N 30 SA6 O6 HO6 SING N N 31 SA6 N9 HN9 SING N N 32 SA6 C11 H11 SING N N 33 SA6 C13 H13 SING N N 34 SA6 O14 HO14 SING N N 35 SA6 C15 H15 SING N N 36 SA6 C16 H16 SING N N 37 SA6 C16 H16A SING N N 38 SA6 C17 H17 SING N N 39 SA6 C17 H17A SING N N 40 SA6 C18 H18 SING N N 41 SA6 C18 H18A SING N N 42 SA6 C19 H19 SING N N 43 SA6 C20 H20 SING N N 44 # 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 SA6 SMILES ACDLabs 12.01 "O=CC1(NC(=O)C(C1(O)C)CC)C(O)C2C=CCCC2" SA6 SMILES_CANONICAL CACTVS 3.370 "CC[C@H]1C(=O)N[C@](C=O)([C@@H](O)[C@H]2CCCC=C2)[C@@]1(C)O" SA6 SMILES CACTVS 3.370 "CC[CH]1C(=O)N[C](C=O)([CH](O)[CH]2CCCC=C2)[C]1(C)O" SA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H]1C(=O)N[C@]([C@@]1(C)O)(C=O)[C@H]([C@H]2CCCC=C2)O" SA6 SMILES "OpenEye OEToolkits" 1.7.0 "CCC1C(=O)NC(C1(C)O)(C=O)C(C2CCCC=C2)O" SA6 InChI InChI 1.03 "InChI=1S/C15H23NO4/c1-3-11-13(19)16-15(9-17,14(11,2)20)12(18)10-7-5-4-6-8-10/h5,7,9-12,18,20H,3-4,6,8H2,1-2H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1" SA6 InChIKey InChI 1.03 HSXZBJZQFUJQNN-FUQNVFFISA-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 SA6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde" SA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxo-pyrrolidine-2-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SA6 "Create component" 2010-04-20 PDBJ SA6 "Modify descriptor" 2011-06-04 RCSB #