data_RDY
#

_chem_comp.id                                   RDY
_chem_comp.name                                 "N-[(benzyloxy)carbonyl]-N-methyl-L-alanine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-10
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       237.252
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RDY
_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       5R2B
_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
RDY  O3   O1   O  0  1  N  N  N  51.462   9.822  46.426  -0.566  -0.236   0.086  O3   RDY   1  
RDY  C4   C1   C  0  1  N  N  N  51.438   9.174  45.276   0.694  -0.538   0.452  C4   RDY   2  
RDY  C5   C2   C  0  1  N  N  N  51.049   8.973  47.534  -1.625  -0.590   1.014  C5   RDY   3  
RDY  C6   C3   C  0  1  Y  N  N  51.395   9.672  48.810  -2.956  -0.179   0.438  C6   RDY   4  
RDY  C7   C4   C  0  1  Y  N  N  50.635  10.725  49.322  -3.669  -1.061  -0.351  C7   RDY   5  
RDY  C8   C5   C  0  1  Y  N  N  50.989  11.332  50.514  -4.890  -0.684  -0.879  C8   RDY   6  
RDY  C9   C6   C  0  1  Y  N  N  52.119  10.928  51.186  -5.397   0.575  -0.617  C9   RDY   7  
RDY  C10  C7   C  0  1  Y  N  N  52.868   9.884  50.703  -4.684   1.457   0.173  C10  RDY   8  
RDY  C11  C8   C  0  1  Y  N  N  52.512   9.263  49.523  -3.465   1.078   0.705  C11  RDY   9  
RDY  O2   O2   O  0  1  N  N  N  50.986   8.073  45.174   0.903  -1.082   1.518  O2   RDY  10  
RDY  N    N1   N  0  1  N  N  N  51.947   9.894  44.241   1.723  -0.237  -0.364  N    RDY  11  
RDY  C3   C9   C  0  1  N  N  N  52.000   9.294  42.908   1.471   0.419  -1.650  C3   RDY  12  
RDY  C1   C10  C  0  1  N  N  S  52.523  11.233  44.381   3.095  -0.565   0.034  C1   RDY  13  
RDY  C2   C11  C  0  1  N  N  N  51.671  12.273  43.637   3.914   0.698   0.103  C2   RDY  14  
RDY  O1   O3   O  0  1  N  N  N  52.257  13.360  43.519   5.209   0.641   0.451  O1   RDY  15  
RDY  O    O4   O  0  1  N  N  N  50.530  12.009  43.171   3.404   1.763  -0.154  O    RDY  16  
RDY  C    C12  C  0  1  N  N  N  53.966  11.290  43.900   3.710  -1.516  -0.993  C    RDY  17  
RDY  H1   H1   H  0  1  N  N  N  49.964   8.800  47.486  -1.618  -1.668   1.179  H1   RDY  18  
RDY  H2   H2   H  0  1  N  N  N  51.577   8.009  47.482  -1.464  -0.076   1.961  H2   RDY  19  
RDY  H3   H3   H  0  1  N  N  N  49.764  11.069  48.784  -3.273  -2.045  -0.556  H3   RDY  20  
RDY  H4   H4   H  0  1  N  N  N  50.377  12.125  50.918  -5.447  -1.373  -1.497  H4   RDY  21  
RDY  H5   H5   H  0  1  N  N  N  52.417  11.432  52.093  -6.351   0.869  -1.030  H5   RDY  22  
RDY  H6   H6   H  0  1  N  N  N  53.738   9.548  51.248  -5.080   2.440   0.377  H6   RDY  23  
RDY  H7   H7   H  0  1  N  N  N  53.112   8.447  49.149  -2.910   1.765   1.326  H7   RDY  24  
RDY  H8   H8   H  0  1  N  N  N  51.538   8.296  42.936   1.320  -0.337  -2.420  H8   RDY  25  
RDY  H9   H9   H  0  1  N  N  N  51.453   9.931  42.197   0.580   1.041  -1.572  H9   RDY  26  
RDY  H10  H10  H  0  1  N  N  N  53.049   9.204  42.588   2.326   1.041  -1.914  H10  RDY  27  
RDY  H11  H11  H  0  1  N  N  N  52.516  11.503  45.447   3.083  -1.044   1.013  H11  RDY  28  
RDY  H12  H12  H  0  1  N  N  N  51.713  13.961  43.024   5.693   1.477   0.481  H12  RDY  29  
RDY  H13  H13  H  0  1  N  N  N  54.563  10.541  44.441   4.731  -1.760  -0.697  H13  RDY  30  
RDY  H14  H14  H  0  1  N  N  N  54.001  11.078  42.821   3.118  -2.430  -1.043  H14  RDY  31  
RDY  H15  H15  H  0  1  N  N  N  54.376  12.293  44.090   3.721  -1.037  -1.972  H15  RDY  32  
#   #
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
RDY  C3   N    SING  N  N   1  
RDY  O    C2   DOUB  N  N   2  
RDY  O1   C2   SING  N  N   3  
RDY  C2   C1   SING  N  N   4  
RDY  C    C1   SING  N  N   5  
RDY  N    C1   SING  N  N   6  
RDY  N    C4   SING  N  N   7  
RDY  O2   C4   DOUB  N  N   8  
RDY  C4   O3   SING  N  N   9  
RDY  O3   C5   SING  N  N  10  
RDY  C5   C6   SING  N  N  11  
RDY  C6   C7   DOUB  Y  N  12  
RDY  C6   C11  SING  Y  N  13  
RDY  C7   C8   SING  Y  N  14  
RDY  C11  C10  DOUB  Y  N  15  
RDY  C8   C9   DOUB  Y  N  16  
RDY  C10  C9   SING  Y  N  17  
RDY  C5   H1   SING  N  N  18  
RDY  C5   H2   SING  N  N  19  
RDY  C7   H3   SING  N  N  20  
RDY  C8   H4   SING  N  N  21  
RDY  C9   H5   SING  N  N  22  
RDY  C10  H6   SING  N  N  23  
RDY  C11  H7   SING  N  N  24  
RDY  C3   H8   SING  N  N  25  
RDY  C3   H9   SING  N  N  26  
RDY  C3   H10  SING  N  N  27  
RDY  C1   H11  SING  N  N  28  
RDY  O1   H12  SING  N  N  29  
RDY  C    H13  SING  N  N  30  
RDY  C    H14  SING  N  N  31  
RDY  C    H15  SING  N  N  32  
#   #
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
RDY  SMILES            ACDLabs               12.01  "O(Cc1ccccc1)C(=O)N(C(C(O)=O)C)C"  
RDY  InChI             InChI                 1.03   "InChI=1S/C12H15NO4/c1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1"  
RDY  InChIKey          InChI                 1.03   QGEQKVZQPWSOTI-VIFPVBQESA-N  
RDY  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](N(C)C(=O)OCc1ccccc1)C(O)=O"  
RDY  SMILES            CACTVS                3.385  "C[CH](N(C)C(=O)OCc1ccccc1)C(O)=O"  
RDY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1"  
RDY  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C(=O)O)N(C)C(=O)OCc1ccccc1"  
#   #
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
RDY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(benzyloxy)carbonyl]-N-methyl-L-alanine"  
RDY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S})-2-[methyl(phenylmethoxycarbonyl)amino]propanoic 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
RDY  "Create component"               2020-02-10  RCSB  
RDY  "Modify model coordinates code"  2020-03-19  RCSB  
RDY  "Initial release"                2020-06-03  RCSB  
##
