data_DZE # _chem_comp.id DZE _chem_comp.name "methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-10 _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 245.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZE _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 3GJR _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 DZE C15 C15 C 0 1 N N N 13.886 1.607 -1.274 -3.951 0.579 0.218 C15 DZE 1 DZE C14 C14 C 0 1 N N N 12.515 1.553 -0.586 -3.341 -0.793 -0.074 C14 DZE 2 DZE C16 C16 C 0 1 N N N 12.085 0.094 -0.431 -3.151 -1.557 1.237 C16 DZE 3 DZE C17 C17 C 0 1 N N N 11.463 2.310 -1.407 -4.276 -1.581 -0.993 C17 DZE 4 DZE O13 O13 O 0 1 N N N 12.624 2.125 0.733 -2.054 -0.622 -0.725 O13 DZE 5 DZE C11 C11 C 0 1 N N N 13.040 3.440 0.736 -1.110 0.056 -0.045 C11 DZE 6 DZE O12 O12 O 0 1 N N N 13.268 4.017 -0.347 -1.355 0.492 1.062 O12 DZE 7 DZE N10 N10 N 0 1 N N N 13.180 4.049 1.913 0.106 0.250 -0.592 N10 DZE 8 DZE C4 C4 C 0 1 N N S 13.622 5.437 2.027 1.133 0.987 0.148 C4 DZE 9 DZE C2 C2 C 0 1 N N N 14.906 5.636 2.830 0.953 2.466 -0.081 C2 DZE 10 DZE C1 C1 C 0 1 N N N 15.858 4.444 2.722 1.649 3.457 0.816 C1 DZE 11 DZE O3 O3 O 0 1 N N N 15.201 6.642 3.480 0.252 2.856 -0.983 O3 DZE 12 DZE C5 C5 C 0 1 N N N 12.516 6.287 2.645 2.519 0.560 -0.340 C5 DZE 13 DZE C6 C6 C 0 1 N N N 11.527 6.784 1.621 2.746 -0.890 0.001 C6 DZE 14 DZE O8 O8 O 0 1 N N N 10.301 7.276 2.179 3.902 -1.485 -0.334 O8 DZE 15 DZE C9 C9 C 0 1 N N N 10.303 8.372 3.097 4.052 -2.884 0.025 C9 DZE 16 DZE O7 O7 O 0 1 N N N 12.043 7.363 0.642 1.888 -1.518 0.574 O7 DZE 17 DZE H15 H15 H 0 1 N N N 13.749 1.620 -2.365 -3.284 1.141 0.873 H15 DZE 18 DZE H15A H15A H 0 0 N N N 14.418 2.518 -0.961 -4.086 1.124 -0.716 H15A DZE 19 DZE H15B H15B H 0 0 N N N 14.474 0.722 -0.989 -4.917 0.451 0.707 H15B DZE 20 DZE H16 H16 H 0 1 N N N 11.982 -0.366 -1.425 -4.117 -1.686 1.726 H16 DZE 21 DZE H16A H16A H 0 0 N N N 12.844 -0.452 0.149 -2.717 -2.535 1.029 H16A DZE 22 DZE H16B H16B H 0 0 N N N 11.120 0.050 0.095 -2.485 -0.996 1.892 H16B DZE 23 DZE H17 H17 H 0 1 N N N 10.573 2.491 -0.786 -4.411 -1.037 -1.928 H17 DZE 24 DZE H17A H17A H 0 0 N N N 11.880 3.272 -1.739 -3.842 -2.559 -1.202 H17A DZE 25 DZE H17B H17B H 0 0 N N N 11.181 1.709 -2.284 -5.242 -1.710 -0.505 H17B DZE 26 DZE HN10 HN10 H 0 0 N N N 12.975 3.538 2.748 0.301 -0.098 -1.476 HN10 DZE 27 DZE H4 H4 H 0 1 N N N 13.847 5.754 0.998 1.040 0.771 1.213 H4 DZE 28 DZE H1 H1 H 0 1 N N N 16.087 4.251 1.663 2.628 3.697 0.402 H1 DZE 29 DZE H1A H1A H 0 1 N N N 16.789 4.668 3.263 1.051 4.366 0.885 H1A DZE 30 DZE H1B H1B H 0 1 N N N 15.383 3.555 3.162 1.770 3.026 1.809 H1B DZE 31 DZE H5 H5 H 0 1 N N N 11.976 5.674 3.381 2.581 0.694 -1.419 H5 DZE 32 DZE H5A H5A H 0 1 N N N 12.988 7.166 3.109 3.279 1.171 0.147 H5A DZE 33 DZE H9 H9 H 0 1 N N N 10.304 7.988 4.128 5.029 -3.240 -0.302 H9 DZE 34 DZE H9A H9A H 0 1 N N N 11.202 8.985 2.934 3.969 -2.992 1.107 H9A DZE 35 DZE H9B H9B H 0 1 N N N 9.405 8.987 2.936 3.271 -3.469 -0.460 H9B DZE 36 # 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 DZE C15 C14 SING N N 1 DZE C15 H15 SING N N 2 DZE C15 H15A SING N N 3 DZE C15 H15B SING N N 4 DZE C17 C14 SING N N 5 DZE C14 C16 SING N N 6 DZE C14 O13 SING N N 7 DZE C16 H16 SING N N 8 DZE C16 H16A SING N N 9 DZE C16 H16B SING N N 10 DZE C17 H17 SING N N 11 DZE C17 H17A SING N N 12 DZE C17 H17B SING N N 13 DZE O13 C11 SING N N 14 DZE O12 C11 DOUB N N 15 DZE C11 N10 SING N N 16 DZE N10 C4 SING N N 17 DZE N10 HN10 SING N N 18 DZE C4 C5 SING N N 19 DZE C4 C2 SING N N 20 DZE C4 H4 SING N N 21 DZE C1 C2 SING N N 22 DZE C2 O3 DOUB N N 23 DZE C1 H1 SING N N 24 DZE C1 H1A SING N N 25 DZE C1 H1B SING N N 26 DZE C6 C5 SING N N 27 DZE C5 H5 SING N N 28 DZE C5 H5A SING N N 29 DZE O7 C6 DOUB N N 30 DZE C6 O8 SING N N 31 DZE O8 C9 SING N N 32 DZE C9 H9 SING N N 33 DZE C9 H9A SING N N 34 DZE C9 H9B SING N N 35 # 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 DZE SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NC(C(=O)C)CC(=O)OC" DZE SMILES_CANONICAL CACTVS 3.341 "COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O" DZE SMILES CACTVS 3.341 "COC(=O)C[CH](NC(=O)OC(C)(C)C)C(C)=O" DZE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C" DZE SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C" DZE InChI InChI 1.03 "InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1" DZE InChIKey InChI 1.03 QKEQESWFLCEUCV-QMMMGPOBSA-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 DZE "SYSTEMATIC NAME" ACDLabs 10.04 "methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate" DZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZE "Create component" 2009-03-10 RCSB DZE "Modify descriptor" 2011-06-04 RCSB #