data_LDE # _chem_comp.id LDE _chem_comp.name "(2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-LEU-D-GLU PHOSPHINATE PSEUDODIPEPTIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 295.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDE _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 3S2L _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 LDE C1 C1 C 0 1 N N N -40.207 -5.342 1.939 4.070 -0.047 0.519 C1 LDE 1 LDE N1 N1 N 0 1 N N N -38.008 -5.597 0.784 2.580 -0.231 2.454 N1 LDE 2 LDE C2 C2 C 0 1 N N R -38.734 -5.747 2.077 2.741 0.395 1.135 C2 LDE 3 LDE P3 P3 P 0 1 N N N -38.409 -7.471 2.592 1.369 -0.114 0.048 P3 LDE 4 LDE C4 C4 C 0 1 N N N -38.977 -7.723 4.289 -0.220 0.239 0.870 C4 LDE 5 LDE C5 C5 C 0 1 N N R -39.790 -9.017 4.562 -1.371 -0.072 -0.089 C5 LDE 6 LDE C6 C6 C 0 1 N N N -39.200 -10.295 3.930 -1.550 -1.565 -0.191 C6 LDE 7 LDE C7 C7 C 0 1 N N N -40.066 -9.136 6.077 -2.660 0.561 0.439 C7 LDE 8 LDE CD CD C 0 1 N N N -42.239 -7.905 6.056 -5.052 0.980 -0.060 CD LDE 9 LDE CG CG C 0 1 N N N -40.381 -3.834 1.780 4.304 0.711 -0.789 CG LDE 10 LDE O31 O31 O 0 1 N N N -36.893 -7.598 2.568 1.479 -1.692 -0.252 O31 LDE 11 LDE O32 O32 O 0 1 N N N -39.035 -8.472 1.589 1.442 0.637 -1.225 O32 LDE 12 LDE O61 O61 O 0 1 N N N -39.955 -11.266 3.863 -2.508 -2.073 -0.982 O61 LDE 13 LDE O62 O62 O 0 1 N N N -38.014 -10.309 3.535 -0.830 -2.305 0.438 O62 LDE 14 LDE CD1 CD1 C 0 1 N N N -39.874 -3.051 2.996 4.462 2.204 -0.493 CD1 LDE 15 LDE CD2 CD2 C 0 1 N N N -41.848 -3.528 1.527 5.574 0.188 -1.463 CD2 LDE 16 LDE OE1 OE1 O 0 1 N N N -42.569 -6.833 5.504 -5.058 1.531 1.015 OE1 LDE 17 LDE OE2 OE2 O 0 1 N N N -42.999 -8.896 6.118 -6.176 0.924 -0.792 OE2 LDE 18 LDE CG1 CG1 C 0 1 N N N -40.847 -8.007 6.659 -3.782 0.357 -0.580 CG1 LDE 19 LDE H1 H1 H 0 1 N N N -40.744 -5.662 2.844 4.882 0.168 1.213 H1 LDE 20 LDE H1A H1A H 0 1 N N N -40.624 -5.838 1.050 4.038 -1.118 0.317 H1A LDE 21 LDE HN1 HN1 H 0 1 N N N -37.053 -5.868 0.904 2.583 -1.237 2.379 HN1 LDE 22 LDE HN1A HN1A H 0 0 N N N -38.435 -6.180 0.093 3.293 0.086 3.094 HN1A LDE 23 LDE H2 H2 H 0 1 N N N -38.387 -5.068 2.870 2.735 1.480 1.244 H2 LDE 24 LDE H4 H4 H 0 1 N N N -38.083 -7.759 4.929 -0.313 -0.381 1.762 H4 LDE 25 LDE H4A H4A H 0 1 N N N -39.625 -6.872 4.545 -0.257 1.291 1.153 H4A LDE 26 LDE H5 H5 H 0 1 N N N -40.753 -8.922 4.039 -1.143 0.335 -1.074 H5 LDE 27 LDE H7 H7 H 0 1 N N N -40.639 -10.060 6.242 -2.936 0.090 1.383 H7 LDE 28 LDE H7A H7A H 0 1 N N N -39.095 -9.174 6.593 -2.502 1.628 0.598 H7A LDE 29 LDE HG HG H 0 1 N N N -39.771 -3.511 0.923 3.452 0.561 -1.454 HG LDE 30 LDE HO31 HO31 H 0 0 N N N -36.641 -8.266 1.942 1.438 -2.247 0.539 HO31 LDE 31 LDE HO61 HO61 H 0 0 N N N -39.494 -12.000 3.473 -2.584 -3.037 -1.016 HO61 LDE 32 LDE HD1 HD1 H 0 1 N N N -40.023 -1.974 2.828 4.628 2.744 -1.425 HD1 LDE 33 LDE HD1A HD1A H 0 0 N N N -40.432 -3.363 3.891 3.556 2.576 -0.013 HD1A LDE 34 LDE HD1B HD1B H 0 0 N N N -38.803 -3.254 3.142 5.313 2.354 0.171 HD1B LDE 35 LDE HD2 HD2 H 0 1 N N N -41.982 -2.442 1.411 5.461 -0.876 -1.674 HD2 LDE 36 LDE HD2A HD2A H 0 0 N N N -42.176 -4.038 0.609 5.740 0.728 -2.395 HD2A LDE 37 LDE HD2B HD2B H 0 0 N N N -42.448 -3.883 2.378 6.425 0.338 -0.799 HD2B LDE 38 LDE HOE2 HOE2 H 0 0 N N N -43.823 -8.691 5.692 -6.965 1.338 -0.417 HOE2 LDE 39 LDE HG1 HG1 H 0 1 N N N -40.945 -8.169 7.743 -3.507 0.827 -1.524 HG1 LDE 40 LDE HG1A HG1A H 0 0 N N N -40.309 -7.068 6.461 -3.940 -0.710 -0.739 HG1A LDE 41 # # 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 LDE CG C1 SING N N 1 LDE C1 C2 SING N N 2 LDE C1 H1 SING N N 3 LDE C1 H1A SING N N 4 LDE N1 C2 SING N N 5 LDE N1 HN1 SING N N 6 LDE N1 HN1A SING N N 7 LDE C2 P3 SING N N 8 LDE C2 H2 SING N N 9 LDE O32 P3 DOUB N N 10 LDE O31 P3 SING N N 11 LDE P3 C4 SING N N 12 LDE C4 C5 SING N N 13 LDE C4 H4 SING N N 14 LDE C4 H4A SING N N 15 LDE C6 C5 SING N N 16 LDE C5 C7 SING N N 17 LDE C5 H5 SING N N 18 LDE O62 C6 DOUB N N 19 LDE O61 C6 SING N N 20 LDE C7 CG1 SING N N 21 LDE C7 H7 SING N N 22 LDE C7 H7A SING N N 23 LDE OE1 CD DOUB N N 24 LDE CD OE2 SING N N 25 LDE CD CG1 SING N N 26 LDE CD2 CG SING N N 27 LDE CG CD1 SING N N 28 LDE CG HG SING N N 29 LDE O31 HO31 SING N N 30 LDE O61 HO61 SING N N 31 LDE CD1 HD1 SING N N 32 LDE CD1 HD1A SING N N 33 LDE CD1 HD1B SING N N 34 LDE CD2 HD2 SING N N 35 LDE CD2 HD2A SING N N 36 LDE CD2 HD2B SING N N 37 LDE OE2 HOE2 SING N N 38 LDE CG1 HG1 SING N N 39 LDE CG1 HG1A SING N N 40 # # 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 LDE SMILES ACDLabs 12.01 "O=P(O)(CC(C(=O)O)CCC(=O)O)C(N)CC(C)C" LDE SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](N)[P](O)(=O)C[C@H](CCC(O)=O)C(O)=O" LDE SMILES CACTVS 3.370 "CC(C)C[CH](N)[P](O)(=O)C[CH](CCC(O)=O)C(O)=O" LDE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)C[C@H](N)P(=O)(C[C@H](CCC(=O)O)C(=O)O)O" LDE SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)CC(N)P(=O)(CC(CCC(=O)O)C(=O)O)O" LDE InChI InChI 1.03 "InChI=1S/C11H22NO6P/c1-7(2)5-9(12)19(17,18)6-8(11(15)16)3-4-10(13)14/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9+/m0/s1" LDE InChIKey InChI 1.03 GANKYZVDRZVCGT-DTWKUNHWSA-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 LDE "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]methyl}pentanedioic acid" LDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-[[[(1R)-1-azanyl-3-methyl-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LDE "Create component" 2011-05-18 RCSB LDE "Modify synonyms" 2011-05-27 RCSB LDE "Modify descriptor" 2011-06-04 RCSB LDE "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LDE _pdbx_chem_comp_synonyms.name "L-LEU-D-GLU PHOSPHINATE PSEUDODIPEPTIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##