data_EXY
#

_chem_comp.id                                   EXY
_chem_comp.name                                 "6-[(2R)-oxiran-2-yl]-L-norleucine"
_chem_comp.type                                 "L-peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C8 H15 N O3"
_chem_comp.mon_nstd_parent_comp_id              LEU
_chem_comp.pdbx_synonyms                        "(2S)-2-amino-7,8-epoxy octanoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-06-25
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       173.210
_chem_comp.one_letter_code                      L
_chem_comp.three_letter_code                    EXY
_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       3DJ8
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
EXY  N    N    N  0  1  N  N  N  25.962  -42.670  4.043   2.410   1.771   0.287  N    EXY   1  
EXY  CA   CA   C  0  1  N  N  S  25.877  -42.629  5.508   2.315   0.320   0.497  CA   EXY   2  
EXY  C    C    C  0  1  N  N  N  24.437  -43.030  5.944   3.559  -0.347  -0.032  C    EXY   3  
EXY  O    O    O  0  1  N  N  N  24.060  -43.079  7.144   4.256   0.226  -0.835  O    EXY   4  
EXY  OXT  OXT  O  0  1  N  Y  N  23.615  -43.315  5.025   3.891  -1.577   0.389  OXT  EXY   5  
EXY  CB   CB   C  0  1  N  N  N  26.273  -41.211  6.024   1.091  -0.223  -0.244  CB   EXY   6  
EXY  CG   CG   C  0  1  N  N  N  25.117  -40.252  5.740  -0.181   0.359   0.376  CG   EXY   7  
EXY  CD   CD   C  0  1  N  N  N  25.555  -38.838  5.945  -1.404  -0.184  -0.365  CD   EXY   8  
EXY  CE   CE   C  0  1  N  N  N  24.403  -37.969  5.670  -2.676   0.399   0.255  CE   EXY   9  
EXY  CF   CF   C  0  1  N  N  R  24.796  -36.552  5.842  -3.899  -0.144  -0.486  CF   EXY  10  
EXY  CH   CH   C  0  1  N  N  N  23.610  -35.595  5.553  -5.272   0.408  -0.096  CH   EXY  11  
EXY  OF   OF   O  0  1  N  N  N  24.845  -35.500  4.873  -4.846  -0.908   0.263  OF   EXY  12  
EXY  H    H    H  0  1  N  N  N  25.040  -42.679  3.655   3.172   2.163   0.818  H    EXY  13  
EXY  H2   H2   H  0  1  N  Y  N  26.453  -41.863  3.715   2.502   1.989  -0.693  H2   EXY  14  
EXY  HA   HA   H  0  1  N  N  N  26.582  -43.346  5.953   2.216   0.112   1.562  HA   EXY  15  
EXY  HXT  HXT  H  0  1  N  Y  N  22.775  -43.539  5.409   4.698  -1.964   0.022  HXT  EXY  16  
EXY  HB2  HB2  H  0  1  N  N  N  26.468  -41.249  7.106   1.146   0.061  -1.295  HB2  EXY  17  
EXY  HB3  HB3  H  0  1  N  N  N  27.184  -40.865  5.513   1.070  -1.310  -0.163  HB3  EXY  18  
EXY  HG2  HG2  H  0  1  N  N  N  24.787  -40.381  4.699  -0.236   0.075   1.426  HG2  EXY  19  
EXY  HG3  HG3  H  0  1  N  N  N  24.289  -40.474  6.429  -0.160   1.446   0.294  HG3  EXY  20  
EXY  HD2  HD2  H  0  1  N  N  N  25.897  -38.695  6.981  -1.349   0.101  -1.416  HD2  EXY  21  
EXY  HD3  HD3  H  0  1  N  N  N  26.390  -38.593  5.273  -1.425  -1.270  -0.284  HD3  EXY  22  
EXY  HE2  HE2  H  0  1  N  N  N  24.061  -38.131  4.637  -2.731   0.114   1.306  HE2  EXY  23  
EXY  HE3  HE3  H  0  1  N  N  N  23.589  -38.209  6.370  -2.655   1.486   0.174  HE3  EXY  24  
EXY  HF   HF   H  0  1  N  N  N  25.551  -36.851  6.584  -3.739  -0.415  -1.530  HF   EXY  25  
EXY  HH1  HH1  H  0  1  N  N  N  22.583  -35.773  5.202  -5.312   1.161   0.691  HH1  EXY  26  
EXY  HH2  HH2  H  0  1  N  N  N  22.950  -34.929  6.128  -6.023   0.502  -0.880  HH2  EXY  27  
#   #
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
EXY  N    CA   SING  N  N   1  
EXY  CA   C    SING  N  N   2  
EXY  CA   CB   SING  N  N   3  
EXY  C    O    DOUB  N  N   4  
EXY  C    OXT  SING  N  N   5  
EXY  CB   CG   SING  N  N   6  
EXY  CG   CD   SING  N  N   7  
EXY  CD   CE   SING  N  N   8  
EXY  CE   CF   SING  N  N   9  
EXY  CF   CH   SING  N  N  10  
EXY  CF   OF   SING  N  N  11  
EXY  CH   OF   SING  N  N  12  
EXY  N    H    SING  N  N  13  
EXY  N    H2   SING  N  N  14  
EXY  CA   HA   SING  N  N  15  
EXY  OXT  HXT  SING  N  N  16  
EXY  CB   HB2  SING  N  N  17  
EXY  CB   HB3  SING  N  N  18  
EXY  CG   HG2  SING  N  N  19  
EXY  CG   HG3  SING  N  N  20  
EXY  CD   HD2  SING  N  N  21  
EXY  CD   HD3  SING  N  N  22  
EXY  CE   HE2  SING  N  N  23  
EXY  CE   HE3  SING  N  N  24  
EXY  CF   HF   SING  N  N  25  
EXY  CH   HH1  SING  N  N  26  
EXY  CH   HH2  SING  N  N  27  
#   #
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
EXY  SMILES            ACDLabs               10.04  "O=C(O)C(N)CCCCC1OC1"  
EXY  SMILES_CANONICAL  CACTVS                3.341  "N[C@@H](CCCC[C@@H]1CO1)C(O)=O"  
EXY  SMILES            CACTVS                3.341  "N[CH](CCCC[CH]1CO1)C(O)=O"  
EXY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1[C@H](O1)CCCC[C@@H](C(=O)O)N"  
EXY  SMILES            "OpenEye OEToolkits"  1.5.0  "C1C(O1)CCCCC(C(=O)O)N"  
EXY  InChI             InChI                 1.03   "InChI=1S/C8H15NO3/c9-7(8(10)11)4-2-1-3-6-5-12-6/h6-7H,1-5,9H2,(H,10,11)/t6-,7+/m1/s1"  
EXY  InChIKey          InChI                 1.03   VESDHWISIJZIDY-RQJHMYQMSA-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
EXY  "SYSTEMATIC NAME"  ACDLabs               10.04  "6-[(2R)-oxiran-2-yl]-L-norleucine"  
EXY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-amino-6-[(2R)-oxiran-2-yl]hexanoic 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
EXY  "Create component"   2008-06-25  PDBJ  
EXY  "Modify descriptor"  2011-06-04  RCSB  
EXY  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EXY
_pdbx_chem_comp_synonyms.name        "(2S)-2-amino-7,8-epoxy octanoic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
