data_JGB
#

_chem_comp.id                                   JGB
_chem_comp.name                                 "(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-20
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       204.182
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JGB
_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       6QS5
_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
JGB  C02  C1   C  0  1  N  N  N  20.170   9.310  20.613  -3.449  -0.276   0.172  C02  JGB   1  
JGB  C04  C2   C  0  1  N  N  N  21.203   8.533  19.788  -2.015  -0.065  -0.081  C04  JGB   2  
JGB  C05  C3   C  0  1  N  N  N  21.441   8.998  18.593  -1.117  -1.084   0.152  C05  JGB   3  
JGB  C06  C4   C  0  1  Y  N  N  22.326   8.432  17.499   0.322  -0.827   0.061  C06  JGB   4  
JGB  C07  C5   C  0  1  Y  N  N  23.089   7.277  17.632   0.842   0.413   0.460  C07  JGB   5  
JGB  C08  C6   C  0  1  Y  N  N  23.836   6.801  16.526   2.198   0.649   0.372  C08  JGB   6  
JGB  C10  C7   C  0  1  Y  N  N  23.782   7.477  15.316   3.050  -0.345  -0.113  C10  JGB   7  
JGB  C12  C8   C  0  1  Y  N  N  23.020   8.622  15.183   2.536  -1.574  -0.509  C12  JGB   8  
JGB  C13  C9   C  0  1  Y  N  N  22.276   9.094  16.288   1.185  -1.821  -0.420  C13  JGB   9  
JGB  C14  C10  C  0  1  N  N  N  21.850   7.309  20.393  -1.553   1.199  -0.570  C14  JGB  10  
JGB  N01  N1   N  0  1  N  N  N  19.757   8.815  21.982  -4.327   0.720  -0.056  N01  JGB  11  
JGB  N15  N2   N  0  1  N  N  N  22.334   6.405  20.859  -1.186   2.202  -0.957  N15  JGB  12  
JGB  O03  O1   O  0  1  N  N  N  19.648  10.282  20.127  -3.842  -1.352   0.582  O03  JGB  13  
JGB  O09  O2   O  0  1  N  N  N  24.591   5.694  16.661   2.706   1.850   0.758  O09  JGB  14  
JGB  O11  O3   O  0  1  N  N  N  24.543   7.009  14.175   4.384  -0.110  -0.199  O11  JGB  15  
JGB  H1   H1   H  0  1  N  N  N  20.935   9.920  18.347  -1.474  -2.072   0.402  H1   JGB  16  
JGB  H2   H2   H  0  1  N  N  N  23.112   6.746  18.572   0.182   1.182   0.835  H2   JGB  17  
JGB  H3   H3   H  0  1  N  N  N  22.993   9.152  14.242   3.200  -2.339  -0.883  H3   JGB  18  
JGB  H4   H4   H  0  1  N  N  N  21.664   9.978  16.185   0.789  -2.777  -0.728  H4   JGB  19  
JGB  H5   H5   H  0  1  N  N  N  19.044   9.295  22.493  -4.014   1.577  -0.387  H5   JGB  20  
JGB  H6   H6   H  0  1  N  N  N  20.197   8.008  22.375  -5.273   0.581   0.111  H6   JGB  21  
JGB  H7   H7   H  0  1  N  N  N  24.512   5.362  17.548   2.960   1.888   1.690  H7   JGB  22  
JGB  H8   H8   H  0  1  N  N  N  25.015   6.219  14.411   4.878  -0.351   0.597  H8   JGB  23  
#   #
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
JGB  O11  C10  SING  N  N   1  
JGB  C12  C10  DOUB  Y  N   2  
JGB  C12  C13  SING  Y  N   3  
JGB  C10  C08  SING  Y  N   4  
JGB  C13  C06  DOUB  Y  N   5  
JGB  C08  O09  SING  N  N   6  
JGB  C08  C07  DOUB  Y  N   7  
JGB  C06  C07  SING  Y  N   8  
JGB  C06  C05  SING  N  N   9  
JGB  C05  C04  DOUB  N  E  10  
JGB  C04  C14  SING  N  N  11  
JGB  C04  C02  SING  N  N  12  
JGB  O03  C02  DOUB  N  N  13  
JGB  C14  N15  TRIP  N  N  14  
JGB  C02  N01  SING  N  N  15  
JGB  C05  H1   SING  N  N  16  
JGB  C07  H2   SING  N  N  17  
JGB  C12  H3   SING  N  N  18  
JGB  C13  H4   SING  N  N  19  
JGB  N01  H5   SING  N  N  20  
JGB  N01  H6   SING  N  N  21  
JGB  O09  H7   SING  N  N  22  
JGB  O11  H8   SING  N  N  23  
#   #
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
JGB  InChI             InChI                 1.03   "InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+"  
JGB  InChIKey          InChI                 1.03   USOXQZNJFMKTKJ-XVNBXDOJSA-N  
JGB  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N"  
JGB  SMILES            CACTVS                3.385  "NC(=O)C(=Cc1ccc(O)c(O)c1)C#N"  
JGB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1/C=C(\C#N)/C(=O)N)O)O"  
JGB  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1C=C(C#N)C(=O)N)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JGB
_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       "(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JGB  "Create component"  2019-02-20  RCSB  
JGB  "Initial release"   2019-02-27  RCSB  
##
