data_EYL
#

_chem_comp.id                                   EYL
_chem_comp.name                                 "~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H13 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-19
_chem_comp.pdbx_modified_date                   2021-02-19
_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                       267.283
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EYL
_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       6LZC
_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
EYL  C4   C1   C  0  1  N  N  N   0.880   -8.994  10.451   2.309   0.545   1.554  C4   EYL   1  
EYL  C6   C2   C  0  1  Y  N  N   3.193   -9.443  11.350   3.370  -1.144   0.041  C6   EYL   2  
EYL  C8   C3   C  0  1  Y  N  N   4.891  -10.642   9.880   4.856  -0.486  -1.718  C8   EYL   3  
EYL  C2   C4   C  0  1  Y  N  N   0.033   -6.220  12.821  -1.159   0.421   0.394  C2   EYL   4  
EYL  C1   C5   C  0  1  Y  N  N   0.251   -4.649  12.883  -2.297  -0.356   0.100  C1   EYL   5  
EYL  C11  C6   C  0  1  Y  N  N  -0.467   -8.473  12.623   0.420   1.990   0.744  C11  EYL   6  
EYL  C10  C7   C  0  1  Y  N  N   2.699  -10.164   9.075   3.874   1.173  -0.297  C10  EYL   7  
EYL  C9   C8   C  0  1  Y  N  N   3.979  -10.733   8.842   4.700   0.839  -1.354  C9   EYL   8  
EYL  C7   C9   C  0  1  Y  N  N   4.498  -10.002  11.102   4.190  -1.477  -1.021  C7   EYL   9  
EYL  C14  C10  C  0  1  Y  N  N   1.189   -4.282  11.924  -2.209  -1.737   0.294  C14  EYL  10  
EYL  C13  C11  C  0  1  Y  N  N   1.749   -5.029  10.950  -1.024  -2.279   0.761  C13  EYL  11  
EYL  C12  C12  C  0  1  Y  N  N  -0.834   -7.284  13.023  -0.851   1.845   0.329  C12  EYL  12  
EYL  O    O1   O  0  1  N  N  N  -0.686   -2.786  14.520  -3.594   1.471  -0.557  O    EYL  13  
EYL  C    C13  C  0  1  N  N  N   0.130   -3.250  13.650  -3.541   0.268  -0.396  C    EYL  14  
EYL  N    N1   N  0  1  N  N  N   1.005   -2.298  13.286  -4.616  -0.498  -0.670  N    EYL  15  
EYL  O1   O2   O  0  1  N  N  N   0.985   -0.928  13.656  -5.808   0.100  -1.146  O1   EYL  16  
EYL  N2   N2   N  0  1  Y  N  N   1.524   -6.290  10.828   0.024  -1.529   1.028  N2   EYL  17  
EYL  C3   C14  C  0  1  Y  N  N   0.683   -6.911  11.655   0.010  -0.216   0.860  C3   EYL  18  
EYL  N1   N3   N  0  1  Y  N  N   0.430   -8.239  11.606   0.949   0.769   1.059  N1   EYL  19  
EYL  C5   C15  C  0  1  Y  N  N   2.296   -9.521  10.284   3.209   0.181   0.401  C5   EYL  20  
EYL  H1   H1   H  0  1  N  N  N   0.697   -8.346   9.581   2.678   1.454   2.029  H1   EYL  21  
EYL  H2   H2   H  0  1  N  N  N   0.224   -9.876  10.396   2.303  -0.268   2.280  H2   EYL  22  
EYL  H3   H3   H  0  1  N  N  N   2.928   -8.995  12.296   2.851  -1.918   0.586  H3   EYL  23  
EYL  H4   H4   H  0  1  N  N  N   5.886  -11.048   9.771   5.497  -0.746  -2.546  H4   EYL  24  
EYL  H5   H5   H  0  1  N  N  N  -0.795   -9.428  13.006   0.948   2.930   0.811  H5   EYL  25  
EYL  H7   H7   H  0  1  N  N  N   1.975  -10.222   8.276   3.749   2.208  -0.015  H7   EYL  26  
EYL  H8   H8   H  0  1  N  N  N   4.228  -11.211   7.906   5.219   1.613  -1.899  H8   EYL  27  
EYL  H9   H9   H  0  1  N  N  N   5.232   -9.934  11.892   4.312  -2.512  -1.305  H9   EYL  28  
EYL  H10  H10  H  0  1  N  N  N   1.515   -3.253  11.965  -3.055  -2.373   0.083  H10  EYL  29  
EYL  H11  H11  H  0  1  N  N  N   2.412   -4.550  10.245  -0.958  -3.347   0.911  H11  EYL  30  
EYL  H12  H12  H  0  1  N  N  N  -1.791   -7.133  13.500  -1.517   2.633   0.009  H12  EYL  31  
EYL  H14  H14  H  0  1  N  N  N   1.753   -2.586  12.688  -4.573  -1.458  -0.541  H14  EYL  32  
EYL  H15  H15  H  0  1  N  N  N   0.274   -0.775  14.267  -6.523  -0.528  -1.314  H15  EYL  33  
#   #
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
EYL  C9   C10  DOUB  Y  N   1  
EYL  C9   C8   SING  Y  N   2  
EYL  C10  C5   SING  Y  N   3  
EYL  C8   C7   DOUB  Y  N   4  
EYL  C5   C4   SING  N  N   5  
EYL  C5   C6   DOUB  Y  N   6  
EYL  C4   N1   SING  N  N   7  
EYL  N2   C13  SING  Y  N   8  
EYL  N2   C3   DOUB  Y  N   9  
EYL  C13  C14  DOUB  Y  N  10  
EYL  C7   C6   SING  Y  N  11  
EYL  N1   C3   SING  Y  N  12  
EYL  N1   C11  SING  Y  N  13  
EYL  C3   C2   SING  Y  N  14  
EYL  C14  C1   SING  Y  N  15  
EYL  C11  C12  DOUB  Y  N  16  
EYL  C2   C1   DOUB  Y  N  17  
EYL  C2   C12  SING  Y  N  18  
EYL  C1   C    SING  N  N  19  
EYL  N    C    SING  N  N  20  
EYL  N    O1   SING  N  N  21  
EYL  C    O    DOUB  N  N  22  
EYL  C4   H1   SING  N  N  23  
EYL  C4   H2   SING  N  N  24  
EYL  C6   H3   SING  N  N  25  
EYL  C8   H4   SING  N  N  26  
EYL  C11  H5   SING  N  N  27  
EYL  C10  H7   SING  N  N  28  
EYL  C9   H8   SING  N  N  29  
EYL  C7   H9   SING  N  N  30  
EYL  C14  H10  SING  N  N  31  
EYL  C13  H11  SING  N  N  32  
EYL  C12  H12  SING  N  N  33  
EYL  N    H14  SING  N  N  34  
EYL  O1   H15  SING  N  N  35  
#   #
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
EYL  InChI             InChI                 1.03   "InChI=1S/C15H13N3O2/c19-15(17-20)13-6-8-16-14-12(13)7-9-18(14)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,17,19)"  
EYL  InChIKey          InChI                 1.03   XLDKAVMMWVKIBY-UHFFFAOYSA-N  
EYL  SMILES_CANONICAL  CACTVS                3.385  "ONC(=O)c1ccnc2n(Cc3ccccc3)ccc12"  
EYL  SMILES            CACTVS                3.385  "ONC(=O)c1ccnc2n(Cc3ccccc3)ccc12"  
EYL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Cn2ccc3c2nccc3C(=O)NO"  
EYL  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)Cn2ccc3c2nccc3C(=O)NO"  
#
_pdbx_chem_comp_identifier.comp_id          EYL
_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       "~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EYL  "Create component"  2020-02-19  PDBJ  
EYL  "Initial release"   2021-02-24  RCSB  
##
