data_JZF # _chem_comp.id JZF _chem_comp.name "ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-17 _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 367.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZF _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 2KO7 _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 JZF N1 N1 N 0 1 N N N -20.479 -5.590 0.582 -2.843 -0.004 -0.717 N1 JZF 1 JZF O1 O1 O 0 1 N N N -19.672 -3.057 -4.780 4.355 1.725 -1.106 O1 JZF 2 JZF C2 C2 C 0 1 N N N -20.949 -4.982 -0.552 -2.469 -1.261 -0.997 C2 JZF 3 JZF O2 O2 O 0 1 N N N -22.133 -4.976 -0.824 -3.266 -2.019 -1.508 O2 JZF 4 JZF C3 C3 C 0 1 N N N -19.980 -4.308 -1.508 -1.078 -1.750 -0.690 C3 JZF 5 JZF O3 O3 O 0 1 N N N -18.776 -6.117 1.968 -2.408 2.015 0.057 O3 JZF 6 JZF C4 C4 C 0 1 N N N -18.750 -3.759 -0.772 -0.103 -0.570 -0.759 C4 JZF 7 JZF O4 O4 O 0 1 N N N -23.284 -7.731 0.891 -4.648 -0.351 1.152 O4 JZF 8 JZF C5 C5 C 0 1 N N N -18.133 -4.886 0.072 -0.594 0.525 0.194 C5 JZF 9 JZF O5 O5 O 0 1 N N N -21.199 -8.257 0.168 -6.412 0.441 0.084 O5 JZF 10 JZF C6 C6 C 0 1 N N N -19.160 -5.569 0.953 -2.011 0.891 -0.162 C6 JZF 11 JZF C7 C7 C 0 1 N N N -17.754 -2.993 -1.700 1.293 -1.031 -0.336 C7 JZF 12 JZF C8 C8 C 0 1 N N R -18.239 -1.870 -2.670 2.288 0.115 -0.525 C8 JZF 13 JZF C9 C9 C 0 1 N N S -17.661 -1.881 -4.130 3.707 -0.391 -0.256 C9 JZF 14 JZF OH OH O 0 1 N N N -18.137 -0.580 -2.056 1.978 1.170 0.388 OH JZF 15 JZF C10 C10 C 0 1 N N N -18.562 -2.664 -5.089 4.704 0.704 -0.563 C10 JZF 16 JZF C11 C11 C 0 1 N N S -18.039 -2.776 -6.517 6.149 0.488 -0.173 C11 JZF 17 JZF C12 C12 C 0 1 N N N -17.777 -1.364 -7.097 6.199 0.071 1.300 C12 JZF 18 JZF C13 C13 C 0 1 N N S -16.873 -0.504 -6.182 5.299 -1.147 1.515 C13 JZF 19 JZF C14 C14 C 0 1 N N N -17.448 -0.464 -4.745 3.845 -0.776 1.220 C14 JZF 20 JZF C15 C15 C 0 1 N N N -21.452 -6.278 1.471 -4.212 0.411 -1.035 C15 JZF 21 JZF C16 C16 C 0 1 N N N -20.927 -8.002 -1.229 -7.214 0.151 1.259 C16 JZF 22 JZF C17 C17 C 0 1 N N N -21.117 -9.318 -1.999 -8.665 0.560 1.000 C17 JZF 23 JZF C18 C18 C 0 1 N N N -19.010 -3.549 -7.439 6.933 1.787 -0.367 C18 JZF 24 JZF C19 C19 C 0 1 N N N -15.398 -0.972 -6.214 5.737 -2.274 0.576 C19 JZF 25 JZF C21 C21 C 0 1 N N N -22.095 -7.486 0.822 -5.106 0.139 0.147 C21 JZF 26 JZF H13 H13 H 0 1 N N N -19.647 -5.046 -2.253 -1.057 -2.182 0.311 H13 JZF 27 JZF H23 H23 H 0 1 N N N -20.496 -3.474 -2.005 -0.788 -2.506 -1.420 H23 JZF 28 JZF H4 H4 H 0 1 N N N -19.064 -2.965 -0.078 -0.070 -0.182 -1.777 H4 JZF 29 JZF H15 H15 H 0 1 N N N -17.700 -5.635 -0.607 -0.559 0.158 1.220 H15 JZF 30 JZF H25 H25 H 0 1 N N N -17.351 -4.455 0.715 0.043 1.404 0.098 H25 JZF 31 JZF H17 H17 H 0 1 N N N -17.032 -2.510 -1.025 1.275 -1.328 0.713 H17 JZF 32 JZF H27 H27 H 0 1 N N N -17.296 -3.761 -2.341 1.596 -1.880 -0.948 H27 JZF 33 JZF H8 H8 H 0 1 N N N -19.298 -2.116 -2.840 2.223 0.488 -1.547 H8 JZF 34 JZF H9 H9 H 0 1 N N N -16.679 -2.365 -4.021 3.911 -1.258 -0.884 H9 JZF 35 JZF H1OH H1OH H 0 0 N N N -18.437 0.085 -2.664 2.017 0.909 1.319 H1OH JZF 36 JZF H11 H11 H 0 1 N N N -17.098 -3.345 -6.477 6.581 -0.299 -0.791 H11 JZF 37 JZF H112 H112 H 0 0 N N N -17.280 -1.475 -8.072 7.224 -0.181 1.572 H112 JZF 38 JZF H212 H212 H 0 0 N N N -18.743 -0.851 -7.213 5.850 0.895 1.923 H212 JZF 39 JZF H13A H13A H 0 0 N N N -16.870 0.524 -6.573 5.385 -1.484 2.548 H13A JZF 40 JZF H114 H114 H 0 0 N N N -18.421 0.048 -4.777 3.552 0.068 1.845 H114 JZF 41 JZF H214 H214 H 0 0 N N N -16.741 0.086 -4.106 3.201 -1.629 1.436 H214 JZF 42 JZF H115 H115 H 0 0 N N N -20.919 -6.613 2.373 -4.225 1.477 -1.263 H115 JZF 43 JZF H215 H215 H 0 0 N N N -22.246 -5.563 1.733 -4.570 -0.150 -1.898 H215 JZF 44 JZF H116 H116 H 0 0 N N N -21.620 -7.239 -1.613 -7.170 -0.916 1.475 H116 JZF 45 JZF H216 H216 H 0 0 N N N -19.895 -7.642 -1.351 -6.825 0.710 2.111 H216 JZF 46 JZF H117 H117 H 0 0 N N N -20.915 -9.151 -3.067 -8.709 1.628 0.785 H117 JZF 47 JZF H217 H217 H 0 0 N N N -20.421 -10.075 -1.609 -9.054 0.001 0.149 H217 JZF 48 JZF H317 H317 H 0 0 N N N -22.151 -9.671 -1.872 -9.267 0.343 1.883 H317 JZF 49 JZF H118 H118 H 0 0 N N N -18.589 -3.602 -8.454 6.503 2.568 0.259 H118 JZF 50 JZF H218 H218 H 0 0 N N N -19.154 -4.567 -7.048 7.974 1.629 -0.085 H218 JZF 51 JZF H318 H318 H 0 0 N N N -19.978 -3.028 -7.471 6.882 2.090 -1.413 H318 JZF 52 JZF H119 H119 H 0 0 N N N -14.796 -0.334 -5.551 6.771 -2.543 0.789 H119 JZF 53 JZF H219 H219 H 0 0 N N N -15.337 -2.016 -5.872 5.096 -3.142 0.728 H219 JZF 54 JZF H319 H319 H 0 0 N N N -15.013 -0.900 -7.242 5.654 -1.938 -0.458 H319 JZF 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 JZF N1 C2 SING N N 1 JZF N1 C6 SING N N 2 JZF N1 C15 SING N N 3 JZF O1 C10 DOUB N N 4 JZF C2 O2 DOUB N N 5 JZF C2 C3 SING N N 6 JZF C3 C4 SING N N 7 JZF C3 H13 SING N N 8 JZF C3 H23 SING N N 9 JZF O3 C6 DOUB N N 10 JZF C4 C5 SING N N 11 JZF C4 C7 SING N N 12 JZF C4 H4 SING N N 13 JZF O4 C21 DOUB N N 14 JZF C5 C6 SING N N 15 JZF C5 H15 SING N N 16 JZF C5 H25 SING N N 17 JZF O5 C16 SING N N 18 JZF O5 C21 SING N N 19 JZF C7 C8 SING N N 20 JZF C7 H17 SING N N 21 JZF C7 H27 SING N N 22 JZF C8 C9 SING N N 23 JZF C8 OH SING N N 24 JZF C8 H8 SING N N 25 JZF C9 C10 SING N N 26 JZF C9 C14 SING N N 27 JZF C9 H9 SING N N 28 JZF OH H1OH SING N N 29 JZF C10 C11 SING N N 30 JZF C11 C12 SING N N 31 JZF C11 C18 SING N N 32 JZF C11 H11 SING N N 33 JZF C12 C13 SING N N 34 JZF C12 H112 SING N N 35 JZF C12 H212 SING N N 36 JZF C13 C14 SING N N 37 JZF C13 C19 SING N N 38 JZF C13 H13A SING N N 39 JZF C14 H114 SING N N 40 JZF C14 H214 SING N N 41 JZF C15 C21 SING N N 42 JZF C15 H115 SING N N 43 JZF C15 H215 SING N N 44 JZF C16 C17 SING N N 45 JZF C16 H116 SING N N 46 JZF C16 H216 SING N N 47 JZF C17 H117 SING N N 48 JZF C17 H217 SING N N 49 JZF C17 H317 SING N N 50 JZF C18 H118 SING N N 51 JZF C18 H218 SING N N 52 JZF C18 H318 SING N N 53 JZF C19 H119 SING N N 54 JZF C19 H219 SING N N 55 JZF C19 H319 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 JZF SMILES ACDLabs 11.02 "O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)CC(=O)OCC" JZF SMILES_CANONICAL CACTVS 3.352 "CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O" JZF SMILES CACTVS 3.352 "CCOC(=O)CN1C(=O)CC(C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O" JZF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H](C[C@@H](C2=O)C)C)O" JZF SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)CN1C(=O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O" JZF InChI InChI 1.03 "InChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14-,15+/m0/s1" JZF InChIKey InChI 1.03 KWCVNASRVVSXHH-NZBPQXDJSA-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 JZF "SYSTEMATIC NAME" ACDLabs 11.02 "ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate" JZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "ethyl 2-[4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxo-cyclohexyl]-2-hydroxy-ethyl]-2,6-dioxo-piperidin-1-yl]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZF "Create component" 2009-09-17 RCSB JZF "Modify descriptor" 2011-06-04 RCSB #