data_TB1
#

_chem_comp.id                                   TB1
_chem_comp.name                                 "(3S)-3-(BENZYLOXY)-L-ASPARTIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H13 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "D,L-THREO-BENZYLOXYASPARTATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-01-15
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       239.225
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TB1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "OpenEye/OEToolkits V1.4.2"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
TB1  C2   C2   C  0  1  Y  N  N  41.367  28.971  -4.718   0.652  -2.501  -4.232  C2   TB1   1  
TB1  C5   C5   C  0  1  Y  N  N  41.493  30.352  -4.746   0.775  -3.671  -4.980  C5   TB1   2  
TB1  C8   C8   C  0  1  Y  N  N  42.191  30.970  -3.731   0.258  -4.870  -4.489  C8   TB1   3  
TB1  C6   C6   C  0  1  Y  N  N  42.748  30.223  -2.696  -0.380  -4.899  -3.249  C6   TB1   4  
TB1  C3   C3   C  0  1  Y  N  N  42.610  28.853  -2.670  -0.502  -3.728  -2.501  C3   TB1   5  
TB1  C1   C1   C  0  1  Y  N  N  41.925  28.210  -3.698   0.015  -2.537  -2.997  C1   TB1   6  
TB1  C4   C4   C  0  1  N  N  N  41.769  26.807  -3.716  -0.117  -1.278  -2.191  C4   TB1   7  
TB1  O2   O2   O  0  1  N  N  N  42.918  25.903  -3.827   1.017  -1.149  -1.344  O2   TB1   8  
TB1  C11  C11  C  0  1  N  N  S  44.012  26.556  -3.111   0.947   0.031  -0.554  C11  TB1   9  
TB1  C9   C9   C  0  1  N  N  N  45.252  26.757  -3.973   0.888   1.226  -1.483  C9   TB1  10  
TB1  O5   O5   O  0  1  N  N  N  45.491  27.955  -4.287   0.142   2.223  -0.944  O5   TB1  11  
TB1  O1   O1   O  0  1  N  N  N  45.935  25.750  -4.295   1.451   1.311  -2.565  O1   TB1  12  
TB1  C7   C7   C  0  1  N  N  S  44.364  25.957  -1.747   2.138   0.093   0.410  C7   TB1  13  
TB1  C10  C10  C  0  1  N  N  N  44.260  27.068  -0.667   2.194  -1.112   1.339  C10  TB1  14  
TB1  O4   O4   O  0  1  N  N  N  45.254  27.809  -0.502   3.089  -1.947   1.360  O4   TB1  15  
TB1  O3   O3   O  0  1  N  N  N  43.182  27.170  -0.040   1.110  -1.179   2.155  O3   TB1  16  
TB1  N    N    N  0  1  N  N  N  43.431  24.852  -1.473   3.388   0.117  -0.357  N    TB1  17  
TB1  H2   H2   H  0  1  N  N  N  40.822  28.475  -5.508   1.058  -1.571  -4.622  H2   TB1  18  
TB1  H5   H5   H  0  1  N  N  N  41.054  30.930  -5.546   1.272  -3.649  -5.946  H5   TB1  19  
TB1  H8   H8   H  0  1  N  N  N  42.307  32.044  -3.738   0.354  -5.782  -5.072  H8   TB1  20  
TB1  H6   H6   H  0  1  N  N  N  43.292  30.722  -1.908  -0.782  -5.833  -2.867  H6   TB1  21  
TB1  H3   H3   H  0  1  N  N  N  43.031  28.280  -1.857  -1.001  -3.760  -1.536  H3   TB1  22  
TB1  H41  1H4  H  0  1  N  N  N  41.139  26.592  -4.591  -0.177  -0.400  -2.844  H41  TB1  23  
TB1  H42  2H4  H  0  1  N  N  N  41.391  26.593  -2.705  -1.023  -1.303  -1.577  H42  TB1  24  
TB1  H11  H11  H  0  1  N  N  N  43.597  27.548  -2.880   0.000   0.000  -0.000  H11  TB1  25  
TB1  HO5  HO5  H  0  1  N  N  N  46.280  27.993  -4.815   0.112   3.013  -1.525  HO5  TB1  26  
TB1  H7   H7   H  0  1  N  N  N  45.391  25.564  -1.737   2.117   1.007   1.014  H7   TB1  27  
TB1  HO3  HO3  H  0  1  N  N  N  43.240  27.892   0.574   1.091  -1.945   2.767  HO3  TB1  28  
TB1  HN1  1HN  H  0  1  N  N  N  43.219  24.375  -2.326   3.662   0.979  -0.769  HN1  TB1  29  
TB1  HN2  2HN  H  0  1  N  N  N  43.851  24.213  -0.829   3.796  -0.756  -0.603  HN2  TB1  30  
#   #
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
TB1  C2   C5   DOUB  Y  N   1  
TB1  C2   C1   SING  Y  N   2  
TB1  C2   H2   SING  N  N   3  
TB1  C5   C8   SING  Y  N   4  
TB1  C5   H5   SING  N  N   5  
TB1  C8   C6   DOUB  Y  N   6  
TB1  C8   H8   SING  N  N   7  
TB1  C6   C3   SING  Y  N   8  
TB1  C6   H6   SING  N  N   9  
TB1  C3   C1   DOUB  Y  N  10  
TB1  C3   H3   SING  N  N  11  
TB1  C1   C4   SING  N  N  12  
TB1  C4   O2   SING  N  N  13  
TB1  C4   H41  SING  N  N  14  
TB1  C4   H42  SING  N  N  15  
TB1  O2   C11  SING  N  N  16  
TB1  C11  C9   SING  N  N  17  
TB1  C11  C7   SING  N  N  18  
TB1  C11  H11  SING  N  N  19  
TB1  C9   O1   DOUB  N  N  20  
TB1  C9   O5   SING  N  N  21  
TB1  O5   HO5  SING  N  N  22  
TB1  C7   N    SING  N  N  23  
TB1  C7   C10  SING  N  N  24  
TB1  C7   H7   SING  N  N  25  
TB1  C10  O4   DOUB  N  N  26  
TB1  C10  O3   SING  N  N  27  
TB1  O3   HO3  SING  N  N  28  
TB1  N    HN1  SING  N  N  29  
TB1  N    HN2  SING  N  N  30  
#   #
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
TB1  SMILES            ACDLabs               10.04  "O=C(O)C(N)C(OCc1ccccc1)C(=O)O"  
TB1  SMILES_CANONICAL  CACTVS                3.341  "N[C@@H]([C@H](OCc1ccccc1)C(O)=O)C(O)=O"  
TB1  SMILES            CACTVS                3.341  "N[CH]([CH](OCc1ccccc1)C(O)=O)C(O)=O"  
TB1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O"  
TB1  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O"  
TB1  InChI             InChI                 1.03   "InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1"  
TB1  InChIKey          InChI                 1.03   BYOBCYXURWDEDS-IUCAKERBSA-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
TB1  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3S)-3-(benzyloxy)-L-aspartic acid"  
TB1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S,3S)-2-amino-3-phenylmethoxy-butanedioic 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
TB1  "Create component"   2007-01-15  PDBJ  
TB1  "Modify descriptor"  2011-06-04  RCSB  
TB1  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TB1
_pdbx_chem_comp_synonyms.name        "D,L-THREO-BENZYLOXYASPARTATE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
