data_8JI
#

_chem_comp.id                                   8JI
_chem_comp.name                                 N-succinyl-L-phenylglycine
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H13 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-21
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       251.235
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ?
_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       7S8W
_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
8JI  C15  C1   C  0  1  N  N  N  120.751  222.664  279.518  -3.663  -0.112  -0.480  C15  8JI   1  
8JI  C01  C2   C  0  1  Y  N  N  124.060  221.194  274.354   4.628   1.946   0.009  C01  8JI   2  
8JI  C02  C3   C  0  1  Y  N  N  123.268  221.942  275.205   4.478   1.149  -1.110  C02  8JI   3  
8JI  C03  C4   C  0  1  Y  N  N  123.577  222.015  276.543   3.375   0.325  -1.230  C03  8JI   4  
8JI  C04  C5   C  0  1  Y  N  N  124.680  221.345  277.022   2.421   0.297  -0.229  C04  8JI   5  
8JI  C05  C6   C  0  1  Y  N  N  125.460  220.579  276.174   2.571   1.094   0.891  C05  8JI   6  
8JI  C06  C7   C  0  1  Y  N  N  125.153  220.504  274.833   3.674   1.918   1.010  C06  8JI   7  
8JI  C07  C8   C  0  1  N  N  S  125.003  221.408  278.520   1.218  -0.601  -0.359  C07  8JI   8  
8JI  C08  C9   C  0  1  N  N  N  126.282  222.210  278.846   1.434  -1.851   0.455  C08  8JI   9  
8JI  C12  C10  C  0  1  N  N  N  123.223  223.044  279.547  -1.192  -0.248  -0.320  C12  8JI  10  
8JI  C14  C11  C  0  1  N  N  N  121.939  223.082  280.366  -2.415   0.474   0.184  C14  8JI  11  
8JI  C16  C12  C  0  1  N  N  N  119.654  221.990  280.328  -4.886   0.611   0.023  C16  8JI  12  
8JI  N11  N1   N  0  1  N  N  N  123.788  221.738  279.277   0.029   0.101   0.130  N11  8JI  13  
8JI  O09  O1   O  0  1  N  N  N  127.062  222.502  277.900   0.673  -2.127   1.352  O09  8JI  14  
8JI  O10  O2   O  0  1  N  N  N  126.593  222.530  280.033   2.472  -2.658   0.183  O10  8JI  15  
8JI  O13  O3   O  0  1  N  N  N  123.728  224.039  279.157  -1.307  -1.143  -1.130  O13  8JI  16  
8JI  O17  O4   O  0  1  N  N  N  119.322  220.808  280.048  -4.772   1.503   0.830  O17  8JI  17  
8JI  O18  O5   O  0  1  N  N  N  119.078  222.607  281.265  -6.103   0.263  -0.425  O18  8JI  18  
8JI  H1   H1   H  0  1  N  N  N  121.100  221.962  278.747  -3.590   0.008  -1.561  H1   8JI  19  
8JI  H2   H2   H  0  1  N  N  N  120.332  223.559  279.036  -3.741  -1.171  -0.236  H2   8JI  20  
8JI  H3   H3   H  0  1  N  N  N  123.820  221.150  273.302   5.492   2.586   0.105  H3   8JI  21  
8JI  H4   H4   H  0  1  N  N  N  122.407  222.469  274.819   5.223   1.171  -1.892  H4   8JI  22  
8JI  H5   H5   H  0  1  N  N  N  122.959  222.594  277.213   3.257  -0.297  -2.105  H5   8JI  23  
8JI  H6   H6   H  0  1  N  N  N  126.310  220.039  276.564   1.826   1.073   1.672  H6   8JI  24  
8JI  H7   H7   H  0  1  N  N  N  125.761  219.912  274.165   3.791   2.541   1.885  H7   8JI  25  
8JI  H8   H8   H  0  1  N  N  N  125.247  220.372  278.797   1.077  -0.869  -1.406  H8   8JI  26  
8JI  H9   H9   H  0  1  N  N  N  121.777  224.105  280.736  -2.338   1.534  -0.060  H9   8JI  27  
8JI  H10  H10  H  0  1  N  N  N  122.034  222.394  281.219  -2.489   0.355   1.265  H10  8JI  28  
8JI  H11  H11  H  0  1  N  N  N  123.286  220.960  279.655   0.121   0.817   0.778  H11  8JI  29  
8JI  H12  H12  H  0  1  N  N  N  127.432  222.976  280.032   2.569  -3.448   0.732  H12  8JI  30  
8JI  H13  H13  H  0  1  N  N  N  118.421  222.045  281.658  -6.857   0.755  -0.073  H13  8JI  31  
#   #
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
8JI  C01  C06  DOUB  Y  N   1  
8JI  C01  C02  SING  Y  N   2  
8JI  C06  C05  SING  Y  N   3  
8JI  C02  C03  DOUB  Y  N   4  
8JI  C05  C04  DOUB  Y  N   5  
8JI  C03  C04  SING  Y  N   6  
8JI  C04  C07  SING  N  N   7  
8JI  O09  C08  DOUB  N  N   8  
8JI  C07  C08  SING  N  N   9  
8JI  C07  N11  SING  N  N  10  
8JI  C08  O10  SING  N  N  11  
8JI  O13  C12  DOUB  N  N  12  
8JI  N11  C12  SING  N  N  13  
8JI  C15  C16  SING  N  N  14  
8JI  C15  C14  SING  N  N  15  
8JI  C12  C14  SING  N  N  16  
8JI  O17  C16  DOUB  N  N  17  
8JI  C16  O18  SING  N  N  18  
8JI  C15  H1   SING  N  N  19  
8JI  C15  H2   SING  N  N  20  
8JI  C01  H3   SING  N  N  21  
8JI  C02  H4   SING  N  N  22  
8JI  C03  H5   SING  N  N  23  
8JI  C05  H6   SING  N  N  24  
8JI  C06  H7   SING  N  N  25  
8JI  C07  H8   SING  N  N  26  
8JI  C14  H9   SING  N  N  27  
8JI  C14  H10  SING  N  N  28  
8JI  N11  H11  SING  N  N  29  
8JI  O10  H12  SING  N  N  30  
8JI  O18  H13  SING  N  N  31  
#   #
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
8JI  SMILES            ACDLabs               12.01  "O=C(O)CCC(=O)NC(C(=O)O)c1ccccc1"  
8JI  InChI             InChI                 1.03   "InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m0/s1"  
8JI  InChIKey          InChI                 1.03   GQFHIYFXQQEWME-NSHDSACASA-N  
8JI  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CCC(=O)N[C@H](C(O)=O)c1ccccc1"  
8JI  SMILES            CACTVS                3.385  "OC(=O)CCC(=O)N[CH](C(O)=O)c1ccccc1"  
8JI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)[C@@H](C(=O)O)NC(=O)CCC(=O)O"  
8JI  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(C(=O)O)NC(=O)CCC(=O)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
8JI  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{[(S)-carboxy(phenyl)methyl]amino}-4-oxobutanoic acid"  
8JI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-oxidanylidene-4-[[(1~{S})-2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl]amino]butanoic acid"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     8JI
_pdbx_chem_comp_synonyms.name        "4-{[(S)-carboxy(phenyl)methyl]amino}-4-oxobutanoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8JI  "Create component"  2021-09-21  RCSB  
8JI  "Modify name"       2021-09-23  RCSB  
8JI  "Initial release"   2021-10-06  RCSB  
##
