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        ?
##
