data_QCP
#

_chem_comp.id                                   QCP
_chem_comp.name                                 AR-42
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H20 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-16
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       312.363
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QCP
_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       6UO7
_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
QCP  C10   C1   C  0  1  N  N  N  -0.748  -23.878  33.561   2.910   1.792   0.841  C10   QCP   1  
QCP  C13   C2   C  0  1  Y  N  N  -2.023  -21.674  33.909   3.592  -0.309  -0.285  C13   QCP   2  
QCP  C15   C3   C  0  1  Y  N  N  -1.199  -19.601  34.919   5.340  -1.604  -1.284  C15   QCP   3  
QCP  C17   C4   C  0  1  Y  N  N  -3.459  -20.246  35.262   4.479  -2.211   0.866  C17   QCP   4  
QCP  C20   C5   C  0  1  Y  N  N  -1.588  -20.571  29.170  -2.143   1.286  -1.050  C20   QCP   5  
QCP  C21   C6   C  0  1  Y  N  N  -1.614  -19.930  27.953  -3.436   0.847  -0.881  C21   QCP   6  
QCP  C02   C7   C  0  1  N  N  N  -2.489  -19.578  25.692  -5.107  -0.607   0.257  C02   QCP   7  
QCP  C03   C8   C  0  1  Y  N  N  -2.557  -20.221  26.992  -3.721  -0.133   0.074  C03   QCP   8  
QCP  C04   C9   C  0  1  Y  N  N  -3.475  -21.217  27.332  -2.690  -0.664   0.855  C04   QCP   9  
QCP  C05   C10  C  0  1  Y  N  N  -3.457  -21.856  28.564  -1.399  -0.219   0.681  C05   QCP  10  
QCP  C06   C11  C  0  1  Y  N  N  -2.507  -21.576  29.515  -1.119   0.756  -0.271  C06   QCP  11  
QCP  C08   C12  C  0  1  N  N  N  -1.475  -22.384  31.646   1.221   0.351  -0.262  C08   QCP  12  
QCP  C09   C13  C  0  1  N  N  S  -1.794  -22.911  33.018   2.638   0.857  -0.338  C09   QCP  13  
QCP  C11   C14  C  0  1  N  N  N  -0.619  -25.117  32.671   4.388   2.190   0.847  C11   QCP  14  
QCP  C12   C15  C  0  1  N  N  N  -1.087  -24.360  34.975   2.045   3.047   0.707  C12   QCP  15  
QCP  C14   C16  C  0  1  Y  N  N  -1.005  -20.737  34.135   4.462  -0.538  -1.335  C14   QCP  16  
QCP  C16   C17  C  0  1  Y  N  N  -2.433  -19.348  35.494   5.349  -2.440  -0.183  C16   QCP  17  
QCP  C18   C18  C  0  1  Y  N  N  -3.259  -21.376  34.479   3.600  -1.145   0.815  C18   QCP  18  
QCP  N07   N1   N  0  1  N  N  N  -2.504  -22.143  30.741   0.191   1.200  -0.448  N07   QCP  19  
QCP  N22   N2   N  0  1  N  N  N  -3.047  -20.257  24.593  -6.099  -0.095  -0.497  N22   QCP  20  
QCP  O01   O1   O  0  1  N  N  N  -1.862  -18.580  25.466  -5.352  -1.460   1.088  O01   QCP  21  
QCP  O19   O2   O  0  1  N  N  N  -0.314  -22.123  31.332   1.007  -0.821  -0.032  O19   QCP  22  
QCP  O23   O3   O  0  1  N  N  N  -2.969  -19.748  23.337  -7.429  -0.550  -0.321  O23   QCP  23  
QCP  H101  H1   H  0  0  N  N  N   0.224  -23.365  33.590   2.668   1.282   1.773  H101  QCP  24  
QCP  H151  H2   H  0  0  N  N  N  -0.382  -18.914  35.079   6.021  -1.783  -2.103  H151  QCP  25  
QCP  H171  H3   H  0  0  N  N  N  -4.431  -20.066  35.696   4.486  -2.864   1.726  H171  QCP  26  
QCP  H201  H4   H  0  0  N  N  N  -0.832  -20.291  29.888  -1.922   2.040  -1.791  H201  QCP  27  
QCP  H211  H5   H  0  0  N  N  N  -0.871  -19.174  27.744  -4.231   1.259  -1.486  H211  QCP  28  
QCP  H041  H6   H  0  0  N  N  N  -4.226  -21.500  26.610  -2.907  -1.421   1.594  H041  QCP  29  
QCP  H051  H7   H  0  0  N  N  N  -4.213  -22.596  28.781  -0.602  -0.629   1.284  H051  QCP  30  
QCP  H091  H8   H  0  0  N  N  N  -2.749  -23.454  32.957   2.780   1.400  -1.273  H091  QCP  31  
QCP  H111  H9   H  0  0  N  N  N   0.142  -25.792  33.090   4.582   2.856   1.688  H111  QCP  32  
QCP  H112  H10  H  0  0  N  N  N  -1.587  -25.638  32.626   5.004   1.296   0.943  H112  QCP  33  
QCP  H113  H11  H  0  0  N  N  N  -0.320  -24.811  31.658   4.630   2.700  -0.085  H113  QCP  34  
QCP  H122  H12  H  0  0  N  N  N  -1.188  -23.493  35.644   0.993   2.764   0.705  H122  QCP  35  
QCP  H121  H13  H  0  0  N  N  N  -2.034  -24.919  34.954   2.240   3.714   1.548  H121  QCP  36  
QCP  H123  H14  H  0  0  N  N  N  -0.283  -25.015  35.342   2.287   3.557  -0.225  H123  QCP  37  
QCP  H141  H15  H  0  0  N  N  N  -0.037  -20.901  33.686   4.455   0.115  -2.195  H141  QCP  38  
QCP  H161  H16  H  0  0  N  N  N  -2.590  -18.473  36.107   6.036  -3.273  -0.143  H161  QCP  39  
QCP  H181  H17  H  0  0  N  N  N  -4.089  -22.045  34.306   2.921  -0.966   1.635  H181  QCP  40  
QCP  H071  H18  H  0  0  N  N  N  -3.404  -22.444  31.055   0.361   2.119  -0.706  H071  QCP  41  
QCP  H221  H19  H  0  0  N  N  N  -3.510  -21.131  24.740  -5.903   0.585  -1.160  H221  QCP  42  
QCP  H231  H20  H  0  0  N  N  N  -2.472  -18.939  23.353  -8.070  -0.125  -0.906  H231  QCP  43  
#   #
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
QCP  O23  N22   SING  N  N   1  
QCP  N22  C02   SING  N  N   2  
QCP  O01  C02   DOUB  N  N   3  
QCP  C02  C03   SING  N  N   4  
QCP  C03  C04   DOUB  Y  N   5  
QCP  C03  C21   SING  Y  N   6  
QCP  C04  C05   SING  Y  N   7  
QCP  C21  C20   DOUB  Y  N   8  
QCP  C05  C06   DOUB  Y  N   9  
QCP  C20  C06   SING  Y  N  10  
QCP  C06  N07   SING  N  N  11  
QCP  N07  C08   SING  N  N  12  
QCP  O19  C08   DOUB  N  N  13  
QCP  C08  C09   SING  N  N  14  
QCP  C11  C10   SING  N  N  15  
QCP  C09  C10   SING  N  N  16  
QCP  C09  C13   SING  N  N  17  
QCP  C10  C12   SING  N  N  18  
QCP  C13  C14   DOUB  Y  N  19  
QCP  C13  C18   SING  Y  N  20  
QCP  C14  C15   SING  Y  N  21  
QCP  C18  C17   DOUB  Y  N  22  
QCP  C15  C16   DOUB  Y  N  23  
QCP  C17  C16   SING  Y  N  24  
QCP  C10  H101  SING  N  N  25  
QCP  C15  H151  SING  N  N  26  
QCP  C17  H171  SING  N  N  27  
QCP  C20  H201  SING  N  N  28  
QCP  C21  H211  SING  N  N  29  
QCP  C04  H041  SING  N  N  30  
QCP  C05  H051  SING  N  N  31  
QCP  C09  H091  SING  N  N  32  
QCP  C11  H111  SING  N  N  33  
QCP  C11  H112  SING  N  N  34  
QCP  C11  H113  SING  N  N  35  
QCP  C12  H122  SING  N  N  36  
QCP  C12  H121  SING  N  N  37  
QCP  C12  H123  SING  N  N  38  
QCP  C14  H141  SING  N  N  39  
QCP  C16  H161  SING  N  N  40  
QCP  C18  H181  SING  N  N  41  
QCP  N07  H071  SING  N  N  42  
QCP  N22  H221  SING  N  N  43  
QCP  O23  H231  SING  N  N  44  
#   #
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
QCP  SMILES            ACDLabs               12.01  "C(C)(C(c1ccccc1)C(Nc2ccc(C(NO)=O)cc2)=O)C"  
QCP  InChI             InChI                 1.03   "InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1"  
QCP  InChIKey          InChI                 1.03   LAMIXXKAWNLXOC-INIZCTEOSA-N  
QCP  SMILES_CANONICAL  CACTVS                3.385  "CC(C)[C@H](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2"  
QCP  SMILES            CACTVS                3.385  "CC(C)[CH](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2"  
QCP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)[C@@H](c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO"  
QCP  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)C(c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
QCP  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide"  
QCP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[[(2~{S})-3-methyl-2-phenyl-butanoyl]amino]-~{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
QCP  "Create component"  2019-10-16  RCSB  
QCP  "Initial release"   2019-12-04  RCSB  
QCP  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QCP
_pdbx_chem_comp_synonyms.name        "N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
