data_JE0
#

_chem_comp.id                                   JE0
_chem_comp.name                                 "(5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H14 Cl N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-21
_chem_comp.pdbx_modified_date                   2022-02-11
_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                       291.733
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JE0
_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       7EV2
_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
JE0  C10  C1   C   0  1  Y  N  N  19.775  50.247  13.712   4.845  -0.671   0.392  C10  JE0   1  
JE0  C11  C2   C   0  1  Y  N  N  18.515  49.846  13.296   4.291   0.594   0.253  C11  JE0   2  
JE0  C12  C3   C   0  1  Y  N  N  17.501  49.674  14.238   2.940   0.742   0.028  C12  JE0   3  
JE0  C13  C4   C   0  1  Y  N  N  17.701  49.909  15.599   2.126  -0.390  -0.059  C13  JE0   4  
JE0  N    N1   N   0  1  N  N  N  14.071  50.705  21.072  -4.447  -1.418   0.106  N    JE0   5  
JE0  C    C5   C   0  1  N  N  N  15.122  48.205  17.524  -1.008   0.278  -1.859  C    JE0   6  
JE0  O    O1   O   0  1  N  N  N  15.042  50.785  18.999  -2.160  -0.871   0.487  O    JE0   7  
JE0  C1   C6   C   0  1  N  N  R  15.407  49.570  16.896  -0.346   0.471  -0.493  C1   JE0   8  
JE0  C2   C7   C   0  1  N  N  S  14.622  50.695  17.615  -1.407   0.376   0.605  C2   JE0   9  
JE0  C3   C8   C   0  1  N  N  N  13.940  50.654  19.761  -3.439  -0.521   0.269  C3   JE0  10  
JE0  C4   C9   C   0  1  N  N  N  12.934  50.537  21.960  -5.815  -0.948  -0.128  C4   JE0  11  
JE0  C5   C10  C   0  1  N  N  N  13.122  50.460  17.753  -2.468   1.442   0.419  C5   JE0  12  
JE0  C6   C11  C   0  1  Y  N  N  16.893  49.872  16.799   0.694  -0.599  -0.283  C6   JE0  13  
JE0  C7   C12  C   0  1  Y  N  N  17.731  50.194  17.815   0.483  -1.924  -0.265  C7   JE0  14  
JE0  C8   C13  C   0  1  Y  N  N  18.999  50.289  15.983   2.689  -1.671   0.082  C8   JE0  15  
JE0  C9   C14  C   0  1  Y  N  N  20.030  50.465  15.057   4.056  -1.797   0.308  C9   JE0  16  
JE0  N1   N2   N   0  1  N  N  N  12.821  50.467  19.085  -3.610   0.781   0.231  N1   JE0  17  
JE0  N2   N3   N   0  1  Y  N  N  18.999  50.443  17.353   1.664  -2.582  -0.048  N2   JE0  18  
JE0  O1   O2   O   0  1  N  N  N  12.311  50.282  16.856  -2.311   2.647   0.437  O1   JE0  19  
JE0  CL   CL1  CL  0  0  N  N  N  15.957  49.117  13.684   2.252   2.327  -0.144  CL   JE0  20  
JE0  H1   H1   H   0  1  N  N  N  20.561  50.390  12.985   5.906  -0.774   0.563  H1   JE0  21  
JE0  H2   H2   H   0  1  N  N  N  18.320  49.668  12.249   4.923   1.468   0.321  H2   JE0  22  
JE0  H3   H3   H   0  1  N  N  N  14.977  50.863  21.465  -4.261  -2.369   0.144  H3   JE0  23  
JE0  H4   H4   H   0  1  N  N  N  14.035  48.041  17.568  -1.760   1.052  -2.012  H4   JE0  24  
JE0  H5   H5   H   0  1  N  N  N  15.587  47.417  16.914  -0.252   0.346  -2.642  H5   JE0  25  
JE0  H6   H6   H   0  1  N  N  N  15.539  48.175  18.541  -1.483  -0.703  -1.897  H6   JE0  26  
JE0  H7   H7   H   0  1  N  N  N  15.023  49.530  15.866   0.129   1.452  -0.456  H7   JE0  27  
JE0  H8   H8   H   0  1  N  N  N  14.798  51.648  17.095  -0.947   0.455   1.590  H8   JE0  28  
JE0  H9   H9   H   0  1  N  N  N  13.269  50.616  23.005  -6.481  -1.804  -0.234  H9   JE0  29  
JE0  H10  H10  H   0  1  N  N  N  12.189  51.320  21.754  -6.139  -0.338   0.716  H10  JE0  30  
JE0  H11  H11  H   0  1  N  N  N  12.482  49.548  21.794  -5.843  -0.351  -1.039  H11  JE0  31  
JE0  H12  H12  H   0  1  N  N  N  17.439  50.248  18.853  -0.476  -2.402  -0.401  H12  JE0  32  
JE0  H13  H13  H   0  1  N  N  N  21.014  50.767  15.385   4.499  -2.776   0.414  H13  JE0  33  
JE0  H14  H14  H   0  1  N  N  N  19.788  50.693  17.914   1.763  -3.545   0.006  H14  JE0  34  
#   #
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
JE0  C11  C10  DOUB  Y  N   1  
JE0  C11  C12  SING  Y  N   2  
JE0  CL   C12  SING  N  N   3  
JE0  C10  C9   SING  Y  N   4  
JE0  C12  C13  DOUB  Y  N   5  
JE0  C9   C8   DOUB  Y  N   6  
JE0  C13  C8   SING  Y  N   7  
JE0  C13  C6   SING  Y  N   8  
JE0  C8   N2   SING  Y  N   9  
JE0  C6   C1   SING  N  N  10  
JE0  C6   C7   DOUB  Y  N  11  
JE0  O1   C5   DOUB  N  N  12  
JE0  C1   C    SING  N  N  13  
JE0  C1   C2   SING  N  N  14  
JE0  N2   C7   SING  Y  N  15  
JE0  C2   C5   SING  N  N  16  
JE0  C2   O    SING  N  N  17  
JE0  C5   N1   SING  N  N  18  
JE0  O    C3   SING  N  N  19  
JE0  N1   C3   DOUB  N  N  20  
JE0  C3   N    SING  N  N  21  
JE0  N    C4   SING  N  N  22  
JE0  C10  H1   SING  N  N  23  
JE0  C11  H2   SING  N  N  24  
JE0  N    H3   SING  N  N  25  
JE0  C    H4   SING  N  N  26  
JE0  C    H5   SING  N  N  27  
JE0  C    H6   SING  N  N  28  
JE0  C1   H7   SING  N  N  29  
JE0  C2   H8   SING  N  N  30  
JE0  C4   H9   SING  N  N  31  
JE0  C4   H10  SING  N  N  32  
JE0  C4   H11  SING  N  N  33  
JE0  C7   H12  SING  N  N  34  
JE0  C9   H13  SING  N  N  35  
JE0  N2   H14  SING  N  N  36  
#   #
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
JE0  InChI             InChI                 1.03   "InChI=1S/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1"  
JE0  InChIKey          InChI                 1.03   YMXVJMTTWGZCKW-KRTXAFLBSA-N  
JE0  SMILES_CANONICAL  CACTVS                3.385  "CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(Cl)c23"  
JE0  SMILES            CACTVS                3.385  "CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(Cl)c23"  
JE0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](c1c[nH]c2c1c(ccc2)Cl)[C@H]3C(=O)N=C(O3)NC"  
JE0  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1c[nH]c2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC"  
#
_pdbx_chem_comp_identifier.comp_id          JE0
_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       "(5~{S})-5-[(1~{R})-1-(4-chloranyl-1~{H}-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JE0  "Create component"  2021-05-21  PDBJ  
JE0  "Initial release"   2022-02-16  RCSB  
##
