data_JCX
#

_chem_comp.id                                   JCX
_chem_comp.name                                 "(2S,3R)-2-azanyl-3-phenyl-butanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-19
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       179.216
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JCX
_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       7EUP
_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
JCX  C10  C1   C  0  1  Y  N  N  13.090  38.816  129.321  -1.373   0.740   0.931  C10  JCX   1  
JCX  C02  C2   C  0  1  N  N  S  13.057  40.621  126.817   1.606   0.347   0.443  C02  JCX   2  
JCX  C03  C3   C  0  1  N  N  R  11.900  39.709  127.249   0.635   1.004  -0.540  C03  JCX   3  
JCX  C06  C4   C  0  1  Y  N  N  12.115  37.256  127.743  -1.426  -0.218  -1.263  C06  JCX   4  
JCX  C09  C5   C  0  1  Y  N  N  13.530  37.754  130.100  -2.653   0.273   1.166  C09  JCX   5  
JCX  C11  C6   C  0  1  N  N  N  14.526  40.074  126.611   1.656  -1.137   0.184  C11  JCX   6  
JCX  C04  C7   C  0  1  N  N  N  10.839  40.541  127.999   0.667   2.522  -0.351  C04  JCX   7  
JCX  C05  C8   C  0  1  Y  N  N  12.384  38.557  128.140  -0.760   0.495  -0.283  C05  JCX   8  
JCX  C07  C9   C  0  1  Y  N  N  12.556  36.191  128.524  -2.702  -0.695  -1.023  C07  JCX   9  
JCX  C08  C10  C  0  1  Y  N  N  13.262  36.444  129.706  -3.317  -0.445   0.189  C08  JCX  10  
JCX  N01  N1   N  0  1  N  N  N  12.618  41.418  125.682   2.947   0.920   0.264  N01  JCX  11  
JCX  O12  O1   O  0  1  N  N  N  15.442  40.971  126.694   0.687  -1.934   0.661  O12  JCX  12  
JCX  O13  O2   O  0  1  N  N  N  14.867  38.860  126.385   2.568  -1.609  -0.452  O13  JCX  13  
JCX  H1   H1   H  0  1  N  N  N  13.291  39.833  129.624  -0.854   1.301   1.694  H1   JCX  14  
JCX  H2   H2   H  0  1  N  N  N  13.159  41.338  127.645   1.268   0.527   1.463  H2   JCX  15  
JCX  H3   H3   H  0  1  N  N  N  11.435  39.283  126.348   0.929   0.758  -1.560  H3   JCX  16  
JCX  H4   H4   H  0  1  N  N  N  11.566  37.070  126.832  -0.947  -0.411  -2.211  H4   JCX  17  
JCX  H5   H5   H  0  1  N  N  N  14.079  37.943  131.010  -3.133   0.469   2.113  H5   JCX  18  
JCX  H6   H6   H  0  1  N  N  N  10.010  39.887  128.308   1.676   2.890  -0.536  H6   JCX  19  
JCX  H7   H7   H  0  1  N  N  N  11.295  41.000  128.889  -0.025   2.990  -1.051  H7   JCX  20  
JCX  H8   H8   H  0  1  N  N  N  10.455  41.330  127.335   0.372   2.767   0.670  H8   JCX  21  
JCX  H9   H9   H  0  1  N  N  N  12.354  35.175  128.219  -3.222  -1.252  -1.788  H9   JCX  22  
JCX  H10  H10  H  0  1  N  N  N  13.601  35.620  130.316  -4.313  -0.817   0.376  H10  JCX  23  
JCX  H11  H11  H  0  1  N  N  N  11.688  41.747  125.845   3.240   0.860  -0.700  H11  JCX  24  
JCX  H12  H12  H  0  1  N  N  N  13.232  42.199  125.566   2.979   1.874   0.592  H12  JCX  25  
JCX  H14  H14  H  0  1  N  N  N  16.293  40.568  126.566   0.762  -2.879   0.470  H14  JCX  26  
#   #
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
JCX  N01  C02  SING  N  N   1  
JCX  O13  C11  DOUB  N  N   2  
JCX  C11  O12  SING  N  N   3  
JCX  C11  C02  SING  N  N   4  
JCX  C02  C03  SING  N  N   5  
JCX  C03  C04  SING  N  N   6  
JCX  C03  C05  SING  N  N   7  
JCX  C06  C05  DOUB  Y  N   8  
JCX  C06  C07  SING  Y  N   9  
JCX  C05  C10  SING  Y  N  10  
JCX  C07  C08  DOUB  Y  N  11  
JCX  C10  C09  DOUB  Y  N  12  
JCX  C08  C09  SING  Y  N  13  
JCX  C10  H1   SING  N  N  14  
JCX  C02  H2   SING  N  N  15  
JCX  C03  H3   SING  N  N  16  
JCX  C06  H4   SING  N  N  17  
JCX  C09  H5   SING  N  N  18  
JCX  C04  H6   SING  N  N  19  
JCX  C04  H7   SING  N  N  20  
JCX  C04  H8   SING  N  N  21  
JCX  C07  H9   SING  N  N  22  
JCX  C08  H10  SING  N  N  23  
JCX  N01  H11  SING  N  N  24  
JCX  N01  H12  SING  N  N  25  
JCX  O12  H14  SING  N  N  26  
#   #
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
JCX  InChI             InChI                 1.03   "InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9+/m1/s1"  
JCX  InChIKey          InChI                 1.03   IRZQDMYEJPNDEN-APPZFPTMSA-N  
JCX  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]([C@H](N)C(O)=O)c1ccccc1"  
JCX  SMILES            CACTVS                3.385  "C[CH]([CH](N)C(O)=O)c1ccccc1"  
JCX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](c1ccccc1)[C@@H](C(=O)O)N"  
JCX  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccccc1)C(C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          JCX
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{R})-2-azanyl-3-phenyl-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
JCX  "Create component"  2021-05-19  PDBJ  
JCX  "Initial release"   2022-03-16  RCSB  
##
