data_5OJ
#

_chem_comp.id                                   5OJ
_chem_comp.name                                 "4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H18 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        HPOB
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-10-29
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       314.336
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5OJ
_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       5EF7
_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
5OJ  O4   O1   O  0  1  N  N  N  -8.877  14.887  27.829   0.734  -0.776   0.023  O4   5OJ   1  
5OJ  C7   C1   C  0  1  N  N  N  -8.065  15.746  28.116   1.160   0.301  -0.335  C7   5OJ   2  
5OJ  N2   N1   N  0  1  N  N  N  -7.477  15.677  29.415   2.485   0.477  -0.510  N2   5OJ   3  
5OJ  C14  C2   C  0  1  N  N  N  -7.825  14.613  30.388   2.991   1.745  -1.041  C14  5OJ   4  
5OJ  C15  C3   C  0  1  N  N  N  -7.101  13.250  30.091   3.276   2.705   0.115  C15  5OJ   5  
5OJ  O3   O2   O  0  1  N  N  N  -7.579  12.323  31.022   4.336   2.182   0.919  O3   5OJ   6  
5OJ  C8   C4   C  0  1  Y  N  N  -6.476  16.669  29.854   3.376  -0.551  -0.185  C8   5OJ   7  
5OJ  C13  C5   C  0  1  Y  N  N  -6.787  18.031  30.084   3.545  -0.933   1.139  C13  5OJ   8  
5OJ  C12  C6   C  0  1  Y  N  N  -5.812  18.938  30.502   4.426  -1.948   1.457  C12  5OJ   9  
5OJ  C11  C7   C  0  1  Y  N  N  -4.494  18.535  30.721   5.140  -2.584   0.457  C11  5OJ  10  
5OJ  C10  C8   C  0  1  Y  N  N  -4.176  17.202  30.505   4.974  -2.206  -0.863  C10  5OJ  11  
5OJ  C9   C9   C  0  1  Y  N  N  -5.140  16.287  30.080   4.090  -1.196  -1.187  C9   5OJ  12  
5OJ  C6   C10  C  0  1  N  N  N  -7.728  16.826  27.071   0.208   1.442  -0.588  C6   5OJ  13  
5OJ  C5   C11  C  0  1  Y  N  N  -7.955  16.469  25.605  -1.204   0.985  -0.327  C5   5OJ  14  
5OJ  C4   C12  C  0  1  Y  N  N  -8.636  17.313  24.728  -1.748   1.116   0.938  C4   5OJ  15  
5OJ  C3   C13  C  0  1  Y  N  N  -8.851  16.998  23.394  -3.040   0.700   1.184  C3   5OJ  16  
5OJ  C16  C14  C  0  1  Y  N  N  -7.502  15.276  25.043  -1.953   0.442  -1.356  C16  5OJ  17  
5OJ  C17  C15  C  0  1  Y  N  N  -7.708  14.947  23.709  -3.247   0.022  -1.124  C17  5OJ  18  
5OJ  C2   C16  C  0  1  Y  N  N  -8.392  15.803  22.847  -3.799   0.146   0.152  C2   5OJ  19  
5OJ  C1   C17  C  0  1  N  N  N  -8.569  15.424  21.413  -5.185  -0.301   0.407  C1   5OJ  20  
5OJ  O1   O3   O  0  1  N  N  N  -8.784  16.207  20.512  -5.665  -0.188   1.518  O1   5OJ  21  
5OJ  N1   N2   N  0  1  N  N  N  -8.406  14.007  21.138  -5.916  -0.836  -0.591  N1   5OJ  22  
5OJ  O2   O4   O  0  1  N  N  N  -8.544  13.647  19.863  -7.243  -1.265  -0.346  O2   5OJ  23  
5OJ  H1   H1   H  0  1  N  N  N  -7.538  14.951  31.395   3.910   1.565  -1.599  H1   5OJ  24  
5OJ  H2   H2   H  0  1  N  N  N  -8.912  14.448  30.353   2.245   2.186  -1.703  H2   5OJ  25  
5OJ  H3   H3   H  0  1  N  N  N  -7.333  12.914  29.070   3.568   3.677  -0.282  H3   5OJ  26  
5OJ  H4   H4   H  0  1  N  N  N  -6.013  13.368  30.200   2.379   2.816   0.725  H4   5OJ  27  
5OJ  H5   H5   H  0  1  N  N  N  -7.163  11.482  30.874   4.571   2.740   1.673  H5   5OJ  28  
5OJ  H6   H6   H  0  1  N  N  N  -7.799  18.375  29.933   2.988  -0.436   1.920  H6   5OJ  29  
5OJ  H7   H7   H  0  1  N  N  N  -6.083  19.972  30.659   4.558  -2.246   2.486  H7   5OJ  30  
5OJ  H8   H8   H  0  1  N  N  N  -3.744  19.240  31.049   5.828  -3.377   0.708  H8   5OJ  31  
5OJ  H9   H9   H  0  1  N  N  N  -3.163  16.866  30.669   5.534  -2.704  -1.641  H9   5OJ  32  
5OJ  H10  H10  H  0  1  N  N  N  -4.853  15.258  29.920   3.957  -0.904  -2.219  H10  5OJ  33  
5OJ  H11  H11  H  0  1  N  N  N  -6.665  17.081  27.189   0.450   2.272   0.076  H11  5OJ  34  
5OJ  H12  H12  H  0  1  N  N  N  -8.344  17.709  27.296   0.299   1.768  -1.624  H12  5OJ  35  
5OJ  H13  H13  H  0  1  N  N  N  -9.012  18.253  25.104  -1.159   1.544   1.736  H13  5OJ  36  
5OJ  H14  H14  H  0  1  N  N  N  -9.386  17.695  22.766  -3.463   0.802   2.172  H14  5OJ  37  
5OJ  H15  H15  H  0  1  N  N  N  -6.968  14.578  25.671  -1.524   0.346  -2.342  H15  5OJ  38  
5OJ  H16  H16  H  0  1  N  N  N  -7.330  14.008  23.332  -3.831  -0.401  -1.928  H16  5OJ  39  
5OJ  H17  H17  H  0  1  N  N  N  -8.203  13.345  21.859  -5.532  -0.927  -1.478  H17  5OJ  40  
5OJ  H18  H18  H  0  1  N  N  N  -8.721  14.416  19.334  -7.686  -1.634  -1.122  H18  5OJ  41  
#   #
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
5OJ  O2   N1   SING  N  N   1  
5OJ  O1   C1   DOUB  N  N   2  
5OJ  N1   C1   SING  N  N   3  
5OJ  C1   C2   SING  N  N   4  
5OJ  C2   C3   DOUB  Y  N   5  
5OJ  C2   C17  SING  Y  N   6  
5OJ  C3   C4   SING  Y  N   7  
5OJ  C17  C16  DOUB  Y  N   8  
5OJ  C4   C5   DOUB  Y  N   9  
5OJ  C16  C5   SING  Y  N  10  
5OJ  C5   C6   SING  N  N  11  
5OJ  C6   C7   SING  N  N  12  
5OJ  O4   C7   DOUB  N  N  13  
5OJ  C7   N2   SING  N  N  14  
5OJ  N2   C8   SING  N  N  15  
5OJ  N2   C14  SING  N  N  16  
5OJ  C8   C9   DOUB  Y  N  17  
5OJ  C8   C13  SING  Y  N  18  
5OJ  C9   C10  SING  Y  N  19  
5OJ  C13  C12  DOUB  Y  N  20  
5OJ  C15  C14  SING  N  N  21  
5OJ  C15  O3   SING  N  N  22  
5OJ  C12  C11  SING  Y  N  23  
5OJ  C10  C11  DOUB  Y  N  24  
5OJ  C14  H1   SING  N  N  25  
5OJ  C14  H2   SING  N  N  26  
5OJ  C15  H3   SING  N  N  27  
5OJ  C15  H4   SING  N  N  28  
5OJ  O3   H5   SING  N  N  29  
5OJ  C13  H6   SING  N  N  30  
5OJ  C12  H7   SING  N  N  31  
5OJ  C11  H8   SING  N  N  32  
5OJ  C10  H9   SING  N  N  33  
5OJ  C9   H10  SING  N  N  34  
5OJ  C6   H11  SING  N  N  35  
5OJ  C6   H12  SING  N  N  36  
5OJ  C4   H13  SING  N  N  37  
5OJ  C3   H14  SING  N  N  38  
5OJ  C16  H15  SING  N  N  39  
5OJ  C17  H16  SING  N  N  40  
5OJ  N1   H17  SING  N  N  41  
5OJ  O2   H18  SING  N  N  42  
#   #
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
5OJ  InChI             InChI                 1.03   "InChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)"  
5OJ  InChIKey          InChI                 1.03   RFAZNTABYJYOAR-UHFFFAOYSA-N  
5OJ  SMILES_CANONICAL  CACTVS                3.385  "OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2"  
5OJ  SMILES            CACTVS                3.385  "OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2"  
5OJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO"  
5OJ  SMILES            "OpenEye OEToolkits"  2.0.4  "c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO"  
#
_pdbx_chem_comp_identifier.comp_id          5OJ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.4
_pdbx_chem_comp_identifier.identifier       "4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5OJ  "Create component"  2015-10-29  RCSB  
5OJ  "Initial release"   2016-07-27  RCSB  
5OJ  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     5OJ
_pdbx_chem_comp_synonyms.name        HPOB
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
