data_HYE # _chem_comp.id HYE _chem_comp.name "(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-23 _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 297.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYE _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 3HYE _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 HYE C1 C1 C 0 1 N N N 9.177 -157.926 39.289 4.124 1.411 0.434 C1 HYE 1 HYE C2 C2 C 0 1 N N N 8.032 -158.532 40.077 3.475 0.043 0.214 C2 HYE 2 HYE C3 C3 C 0 1 N N R 7.351 -159.817 39.482 1.963 0.156 0.422 C3 HYE 3 HYE C4 C4 C 0 1 N N S 6.176 -160.366 40.364 1.298 -1.236 0.328 C4 HYE 4 HYE C6 C6 C 0 1 N N N 4.812 -159.913 39.761 1.054 -1.822 1.720 C6 HYE 5 HYE O21 O21 O 0 1 N N N 9.589 -156.727 39.993 5.536 1.305 0.240 O21 HYE 6 HYE C19 C19 C 0 1 N N N 8.272 -161.023 39.399 1.331 0.946 -0.703 C19 HYE 7 HYE O20 O20 O 0 1 N N N 9.385 -161.020 38.918 1.767 1.985 -1.153 O20 HYE 8 HYE N18 N18 N 0 1 N N N 7.707 -162.127 39.951 0.217 0.329 -1.132 N18 HYE 9 HYE C7 C7 C 0 1 N N R 6.368 -161.957 40.492 -0.038 -0.901 -0.372 C7 HYE 10 HYE C16 C16 C 0 1 N N N 6.412 -162.327 41.967 -0.433 -2.017 -1.304 C16 HYE 11 HYE O17 O17 O 0 1 N N N 7.390 -162.864 42.419 -1.476 -2.602 -1.138 O17 HYE 12 HYE C8 C8 C 0 1 N N S 5.394 -162.900 39.656 -1.135 -0.664 0.667 C8 HYE 13 HYE O15 O15 O 0 1 N N N 5.211 -162.438 38.305 -0.721 0.361 1.572 O15 HYE 14 HYE C9 C9 C 0 1 N N S 5.791 -164.453 39.464 -2.421 -0.231 -0.040 C9 HYE 15 HYE C14 C14 C 0 1 N N N 6.090 -165.263 40.784 -3.595 -0.327 0.938 C14 HYE 16 HYE C13 C13 C 0 1 N N N 6.437 -166.732 40.448 -4.814 0.351 0.301 C13 HYE 17 HYE C12 C12 C 0 1 N N N 5.151 -167.419 39.876 -4.535 1.852 0.197 C12 HYE 18 HYE C11 C11 C 0 1 N N N 4.383 -166.501 38.901 -3.191 2.085 -0.429 C11 HYE 19 HYE C10 C10 C 0 1 N N N 4.664 -165.202 38.720 -2.270 1.180 -0.528 C10 HYE 20 HYE O5 O5 O 0 1 N N N 6.328 -159.803 41.692 2.084 -2.126 -0.467 O5 HYE 21 HYE H1 H1 H 0 1 N N N 10.014 -158.637 39.224 3.712 2.127 -0.276 H1 HYE 22 HYE H1A H1A H 0 1 N N N 8.862 -157.688 38.262 3.922 1.749 1.450 H1A HYE 23 HYE H2 H2 H 0 1 N N N 8.432 -158.808 41.064 3.677 -0.296 -0.803 H2 HYE 24 HYE H2A H2A H 0 1 N N N 7.245 -157.763 40.079 3.887 -0.674 0.924 H2A HYE 25 HYE H3 H3 H 0 1 N N N 7.028 -159.454 38.495 1.745 0.619 1.385 H3 HYE 26 HYE H6 H6 H 0 1 N N N 4.071 -159.806 40.567 0.419 -1.145 2.293 H6 HYE 27 HYE H6A H6A H 0 1 N N N 4.940 -158.947 39.250 0.562 -2.790 1.626 H6A HYE 28 HYE H6B H6B H 0 1 N N N 4.462 -160.666 39.040 2.007 -1.947 2.234 H6B HYE 29 HYE HO21 HO21 H 0 0 N N N 9.679 -156.918 40.919 6.014 2.136 0.364 HO21 HYE 30 HYE HN18 HN18 H 0 0 N N N 8.184 -163.006 39.984 -0.347 0.655 -1.851 HN18 HYE 31 HYE H16 H16 H 0 1 N N N 5.569 -162.109 42.606 0.218 -2.294 -2.121 H16 HYE 32 HYE H8 H8 H 0 1 N N N 4.507 -162.840 40.303 -1.317 -1.585 1.220 H8 HYE 33 HYE HO15 HO15 H 0 0 N N N 5.171 -161.489 38.297 -0.541 1.212 1.148 HO15 HYE 34 HYE H9 H9 H 0 1 N N N 6.732 -164.409 38.896 -2.605 -0.887 -0.890 H9 HYE 35 HYE H14 H14 H 0 1 N N N 6.941 -164.801 41.306 -3.820 -1.375 1.138 H14 HYE 36 HYE H14A H14A H 0 0 N N N 5.196 -165.245 41.425 -3.339 0.180 1.868 H14A HYE 37 HYE H13 H13 H 0 1 N N N 7.243 -166.765 39.700 -4.984 -0.060 -0.695 H13 HYE 38 HYE H13A H13A H 0 0 N N N 6.778 -167.258 41.352 -5.693 0.184 0.924 H13A HYE 39 HYE H12 H12 H 0 1 N N N 5.451 -168.330 39.337 -5.305 2.321 -0.416 H12 HYE 40 HYE H12A H12A H 0 0 N N N 4.485 -167.648 40.721 -4.550 2.292 1.194 H12A HYE 41 HYE H11 H11 H 0 1 N N N 3.572 -166.930 38.331 -2.979 3.068 -0.821 H11 HYE 42 HYE H10 H10 H 0 1 N N N 4.067 -164.647 38.012 -1.334 1.459 -0.990 H10 HYE 43 HYE HO5 HO5 H 0 1 N N N 6.361 -160.504 42.332 2.969 -2.291 -0.115 HO5 HYE 44 # 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 HYE C1 C2 SING N N 1 HYE C1 O21 SING N N 2 HYE C2 C3 SING N N 3 HYE C3 C4 SING N N 4 HYE C3 C19 SING N N 5 HYE C4 C6 SING N N 6 HYE C4 C7 SING N N 7 HYE C4 O5 SING N N 8 HYE C19 O20 DOUB N N 9 HYE C19 N18 SING N N 10 HYE N18 C7 SING N N 11 HYE C7 C16 SING N N 12 HYE C7 C8 SING N N 13 HYE C16 O17 DOUB N N 14 HYE C8 O15 SING N N 15 HYE C8 C9 SING N N 16 HYE C9 C14 SING N N 17 HYE C9 C10 SING N N 18 HYE C14 C13 SING N N 19 HYE C13 C12 SING N N 20 HYE C12 C11 SING N N 21 HYE C11 C10 DOUB N N 22 HYE C1 H1 SING N N 23 HYE C1 H1A SING N N 24 HYE C2 H2 SING N N 25 HYE C2 H2A SING N N 26 HYE C3 H3 SING N N 27 HYE C6 H6 SING N N 28 HYE C6 H6A SING N N 29 HYE C6 H6B SING N N 30 HYE O21 HO21 SING N N 31 HYE N18 HN18 SING N N 32 HYE C16 H16 SING N N 33 HYE C8 H8 SING N N 34 HYE O15 HO15 SING N N 35 HYE C9 H9 SING N N 36 HYE C14 H14 SING N N 37 HYE C14 H14A SING N N 38 HYE C13 H13 SING N N 39 HYE C13 H13A SING N N 40 HYE C12 H12 SING N N 41 HYE C12 H12A SING N N 42 HYE C11 H11 SING N N 43 HYE C10 H10 SING N N 44 HYE O5 HO5 SING N N 45 # 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 HYE SMILES ACDLabs 10.04 "O=CC1(NC(=O)C(C1(O)C)CCO)C(O)C2C=CCCC2" HYE SMILES_CANONICAL CACTVS 3.341 "C[C@]1(O)[C@@H](CCO)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2" HYE SMILES CACTVS 3.341 "C[C]1(O)[CH](CCO)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2" HYE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCO)O" HYE SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCO)O" HYE InChI InChI 1.03 "InChI=1S/C15H23NO5/c1-14(21)11(7-8-17)13(20)16-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,17,19,21H,2,4,6-8H2,1H3,(H,16,20)/t10-,11+,12+,14+,15-/m1/s1" HYE InChIKey InChI 1.03 GHPZQFVQLPZKDP-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 HYE "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde" HYE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R)-2-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-3-hydroxy-4-(2-hydroxyethyl)-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 HYE "Create component" 2009-06-23 RCSB HYE "Modify descriptor" 2011-06-04 RCSB #