data_O7A
#

_chem_comp.id                                   O7A
_chem_comp.name                                 N-methyl-L-allothreonine
_chem_comp.type                                 "L-peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C5 H11 N O3"
_chem_comp.mon_nstd_parent_comp_id              THR
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-17
_chem_comp.pdbx_modified_date                   2020-05-08
_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                       133.146
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O7A
_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       6PBS
_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
O7A  CBG   C24   C  0  1  N  N  N  51.740  -23.772   -7.379   1.286   2.286   0.592  CBG   SC4   1  
O7A  CBI   C25   C  0  1  N  N  S  51.102  -22.123   -9.227  -0.023   0.278   0.245  CBI   SC4   2  
O7A  CBJ   C26   C  0  1  N  N  S  50.772  -21.113   -8.156  -1.358  -0.152  -0.366  CBJ   SC4   3  
O7A  CBL   C27   C  0  1  N  N  N  49.327  -21.444   -7.662  -2.426   0.896  -0.047  CBL   SC4   4  
O7A  CBM   C28   C  0  1  N  N  N  52.454  -21.972   -9.948   1.029  -0.754  -0.069  CBM   SC4   5  
O7A  NBH   N5    N  0  1  N  N  N  50.916  -23.399   -8.533   0.378   1.574  -0.318  NBH   SC4   6  
O7A  OBK   O6    O  0  1  N  N  N  50.791  -19.883   -8.778  -1.748  -1.413   0.183  OBK   SC4   7  
O7A  OBN   O7    O  0  1  N  N  N  52.952  -20.941  -10.209   1.735  -0.620  -1.040  OBN   SC4   8  
O7A  HBG2  H42   H  0  0  N  N  N  51.434  -24.764   -7.014   0.760   2.524   1.516  HBG2  SC4   9  
O7A  HBG3  H43   H  0  0  N  N  N  52.798  -23.802   -7.678   2.146   1.654   0.815  HBG3  SC4  10  
O7A  HBG1  H44   H  0  0  N  N  N  51.607  -23.030   -6.578   1.625   3.207   0.119  HBG1  SC4  11  
O7A  HBI1  H45   H  0  0  N  N  N  50.321  -22.045   -9.998  -0.131   0.370   1.326  HBI1  SC4  12  
O7A  HBJ1  H46   H  0  0  N  N  N  51.483  -21.182   -7.320  -1.250  -0.244  -1.446  HBJ1  SC4  13  
O7A  HBL1  H47   H  0  0  N  N  N  49.036  -20.732   -6.875  -2.534   0.987   1.034  HBL1  SC4  14  
O7A  HBL2  H48   H  0  0  N  N  N  48.625  -21.366   -8.505  -2.128   1.857  -0.465  HBL2  SC4  15  
O7A  HBL3  H49   H  0  0  N  N  N  49.303  -22.467   -7.258  -3.377   0.589  -0.482  HBL3  SC4  16  
O7A  HBK1  H134  H  0  0  N  N  N  51.491  -19.863   -9.420  -2.588  -1.748  -0.161  HBK1  SC4  17  
O7A  H2    H2    H  0  1  N  Y  N  51.050  -24.115   -9.218  -0.429   2.138  -0.538  H2    SC4  18  
O7A  OXT   OXT   O  0  1  N  Y  N  53.117  -23.190  -10.407   1.182  -1.821   0.730  OXT   SC4  19  
O7A  HXT   HXT   H  0  1  N  Y  N  53.907  -22.961  -10.882   1.870  -2.456   0.488  HXT   SC4  20  
#   #
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
O7A  CBG  NBH   SING  N  N   1  
O7A  CBI  NBH   SING  N  N   2  
O7A  CBI  CBM   SING  N  N   3  
O7A  CBI  CBJ   SING  N  N   4  
O7A  CBJ  OBK   SING  N  N   5  
O7A  CBJ  CBL   SING  N  N   6  
O7A  CBM  OBN   DOUB  N  N   7  
O7A  CBG  HBG2  SING  N  N   8  
O7A  CBG  HBG3  SING  N  N   9  
O7A  CBG  HBG1  SING  N  N  10  
O7A  CBI  HBI1  SING  N  N  11  
O7A  CBJ  HBJ1  SING  N  N  12  
O7A  CBL  HBL1  SING  N  N  13  
O7A  CBL  HBL2  SING  N  N  14  
O7A  CBL  HBL3  SING  N  N  15  
O7A  OBK  HBK1  SING  N  N  16  
O7A  NBH  H2    SING  N  N  17  
O7A  CBM  OXT   SING  N  N  18  
O7A  OXT  HXT   SING  N  N  19  
#   #
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
O7A  SMILES            ACDLabs               12.01  "CNC(C(=O)O)C(O)C"  
O7A  InChI             InChI                 1.03   "InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4-/m0/s1"  
O7A  InChIKey          InChI                 1.03   CCAIIPMIAFGKSI-IMJSIDKUSA-N  
O7A  SMILES_CANONICAL  CACTVS                3.385  "CN[C@@H]([C@H](C)O)C(O)=O"  
O7A  SMILES            CACTVS                3.385  "CN[CH]([CH](C)O)C(O)=O"  
O7A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]([C@@H](C(=O)O)NC)O"  
O7A  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(C(=O)O)NC)O"  
#   #
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
O7A  "SYSTEMATIC NAME"  ACDLabs               12.01  N-methyl-L-allothreonine  
O7A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S},3~{S})-2-(methylamino)-3-oxidanyl-butanoic 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
O7A  "Create component"  2019-06-17  RCSB  
O7A  "Initial release"   2020-05-13  RCSB  
##
