data_UAJ
#

_chem_comp.id                                   UAJ
_chem_comp.name                                 Chlorophacinone
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H15 Cl O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-06
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       374.816
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UAJ
_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       6WV7
_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
UAJ  C01   C1   C   0  1  Y  N  N  28.471  -12.159  50.032  -1.894  -4.676  -0.124  C01   UAJ   1  
UAJ  C02   C2   C   0  1  Y  N  N  29.278  -12.688  51.028  -1.681  -3.780  -1.155  C02   UAJ   2  
UAJ  C03   C3   C   0  1  Y  N  N  28.908  -12.552  52.353  -1.306  -2.479  -0.873  C03   UAJ   3  
UAJ  C04   C4   C   0  1  Y  N  N  27.722  -11.901  52.685  -1.146  -2.075   0.439  C04   UAJ   4  
UAJ  C05   C5   C   0  1  Y  N  N  26.925  -11.372  51.691  -1.360  -2.971   1.469  C05   UAJ   5  
UAJ  C06   C6   C   0  1  Y  N  N  27.294  -11.508  50.364  -1.733  -4.272   1.188  C06   UAJ   6  
UAJ  C07   C7   C   0  1  N  N  R  27.337  -11.708  54.163  -0.738  -0.657   0.746  C07   UAJ   7  
UAJ  C08   C8   C   0  1  Y  N  N  26.710  -12.953  54.767  -1.872   0.276   0.411  C08   UAJ   8  
UAJ  C09   C9   C   0  1  Y  N  N  27.282  -13.400  55.947  -2.465   1.028   1.408  C09   UAJ   9  
UAJ  C10   C10  C   0  1  Y  N  N  26.797  -14.521  56.583  -3.506   1.885   1.102  C10   UAJ  10  
UAJ  C11   C11  C   0  1  Y  N  N  25.734  -15.199  56.023  -3.955   1.989  -0.202  C11   UAJ  11  
UAJ  C12   C12  C   0  1  Y  N  N  25.160  -14.757  54.830  -3.362   1.236  -1.200  C12   UAJ  12  
UAJ  C13   C13  C   0  1  Y  N  N  25.649  -13.622  54.190  -2.317   0.384  -0.893  C13   UAJ  13  
UAJ  C15   C14  C   0  1  N  N  N  26.559  -10.403  54.352   0.471  -0.293  -0.078  C15   UAJ  14  
UAJ  C17   C15  C   0  1  N  N  N  25.304  -10.206  55.195   1.852  -0.644   0.414  C17   UAJ  15  
UAJ  C18   C16  C   0  1  N  N  N  25.259   -8.772  55.664   2.806  -0.762  -0.750  C18   UAJ  16  
UAJ  C20   C17  C   0  1  Y  N  N  23.784   -8.339  55.649   3.860   0.250  -0.557  C20   UAJ  17  
UAJ  C21   C18  C   0  1  Y  N  N  23.151   -7.246  56.238   4.977   0.562  -1.336  C21   UAJ  18  
UAJ  C22   C19  C   0  1  Y  N  N  21.780   -7.085  56.071   5.837   1.570  -0.943  C22   UAJ  19  
UAJ  C23   C20  C   0  1  Y  N  N  21.049   -8.027  55.315   5.601   2.276   0.223  C23   UAJ  20  
UAJ  C24   C21  C   0  1  Y  N  N  21.687   -9.118  54.722   4.502   1.984   1.009  C24   UAJ  21  
UAJ  C25   C22  C   0  1  Y  N  N  23.061   -9.277  54.887   3.620   0.969   0.630  C25   UAJ  22  
UAJ  C26   C23  C   0  1  N  N  N  24.042  -10.356  54.397   2.396   0.468   1.279  C26   UAJ  23  
UAJ  O16   O1   O   0  1  N  N  N  26.997   -9.453  53.825   0.334   0.280  -1.132  O16   UAJ  24  
UAJ  O19   O2   O   0  1  N  N  N  26.160   -8.071  55.991   2.721  -1.544  -1.672  O19   UAJ  25  
UAJ  O27   O3   O   0  1  N  N  N  23.800  -11.164  53.573   1.914   0.874   2.315  O27   UAJ  26  
UAJ  CL1   CL1  CL  0  0  N  N  N  25.138  -16.642  56.888  -5.263   3.063  -0.587  CL1   UAJ  27  
UAJ  H011  H1   H   0  0  N  N  N  28.760  -12.255  48.996  -2.191  -5.691  -0.344  H011  UAJ  28  
UAJ  H021  H2   H   0  0  N  N  N  30.191  -13.204  50.770  -1.806  -4.096  -2.180  H021  UAJ  29  
UAJ  H031  H3   H   0  0  N  N  N  29.540  -12.951  53.133  -1.139  -1.779  -1.679  H031  UAJ  30  
UAJ  H051  H4   H   0  0  N  N  N  26.014  -10.852  51.948  -1.234  -2.655   2.494  H051  UAJ  31  
UAJ  H061  H5   H   0  0  N  N  N  26.663  -11.106  49.585  -1.899  -4.972   1.993  H061  UAJ  32  
UAJ  H071  H6   H   0  0  N  N  N  28.288  -11.565  54.697  -0.495  -0.570   1.805  H071  UAJ  33  
UAJ  H091  H7   H   0  0  N  N  N  28.117  -12.864  56.373  -2.115   0.947   2.427  H091  UAJ  34  
UAJ  H101  H8   H   0  0  N  N  N  27.242  -14.864  57.506  -3.969   2.472   1.881  H101  UAJ  35  
UAJ  H121  H9   H   0  0  N  N  N  24.331  -15.299  54.401  -3.712   1.316  -2.218  H121  UAJ  36  
UAJ  H131  H10  H   0  0  N  N  N  25.210  -13.274  53.267  -1.851  -0.201  -1.673  H131  UAJ  37  
UAJ  H171  H11  H   0  0  N  N  N  25.306  -10.894  56.053   1.824  -1.579   0.975  H171  UAJ  38  
UAJ  H211  H12  H   0  0  N  N  N  23.718   -6.533  56.817   5.168   0.015  -2.248  H211  UAJ  39  
UAJ  H221  H13  H   0  0  N  N  N  21.276   -6.241  56.519   6.698   1.807  -1.549  H221  UAJ  40  
UAJ  H231  H14  H   0  0  N  N  N  19.983   -7.902  55.194   6.280   3.061   0.521  H231  UAJ  41  
UAJ  H241  H15  H   0  0  N  N  N  21.121   -9.831  54.141   4.326   2.540   1.917  H241  UAJ  42  
#   #
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
UAJ  C01  C06   DOUB  Y  N   1  
UAJ  C01  C02   SING  Y  N   2  
UAJ  C06  C05   SING  Y  N   3  
UAJ  C02  C03   DOUB  Y  N   4  
UAJ  C05  C04   DOUB  Y  N   5  
UAJ  C03  C04   SING  Y  N   6  
UAJ  C04  C07   SING  N  N   7  
UAJ  O27  C26   DOUB  N  N   8  
UAJ  O16  C15   DOUB  N  N   9  
UAJ  C07  C15   SING  N  N  10  
UAJ  C07  C08   SING  N  N  11  
UAJ  C13  C08   DOUB  Y  N  12  
UAJ  C13  C12   SING  Y  N  13  
UAJ  C15  C17   SING  N  N  14  
UAJ  C26  C25   SING  N  N  15  
UAJ  C26  C17   SING  N  N  16  
UAJ  C24  C25   DOUB  Y  N  17  
UAJ  C24  C23   SING  Y  N  18  
UAJ  C08  C09   SING  Y  N  19  
UAJ  C12  C11   DOUB  Y  N  20  
UAJ  C25  C20   SING  Y  N  21  
UAJ  C17  C18   SING  N  N  22  
UAJ  C23  C22   DOUB  Y  N  23  
UAJ  C20  C18   SING  N  N  24  
UAJ  C20  C21   DOUB  Y  N  25  
UAJ  C18  O19   DOUB  N  N  26  
UAJ  C09  C10   DOUB  Y  N  27  
UAJ  C11  C10   SING  Y  N  28  
UAJ  C11  CL1   SING  N  N  29  
UAJ  C22  C21   SING  Y  N  30  
UAJ  C01  H011  SING  N  N  31  
UAJ  C02  H021  SING  N  N  32  
UAJ  C03  H031  SING  N  N  33  
UAJ  C05  H051  SING  N  N  34  
UAJ  C06  H061  SING  N  N  35  
UAJ  C07  H071  SING  N  N  36  
UAJ  C09  H091  SING  N  N  37  
UAJ  C10  H101  SING  N  N  38  
UAJ  C12  H121  SING  N  N  39  
UAJ  C13  H131  SING  N  N  40  
UAJ  C17  H171  SING  N  N  41  
UAJ  C21  H211  SING  N  N  42  
UAJ  C22  H221  SING  N  N  43  
UAJ  C23  H231  SING  N  N  44  
UAJ  C24  H241  SING  N  N  45  
#   #
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
UAJ  SMILES            ACDLabs               12.01  "c1ccc(cc1)C(C(C3C(=O)c2ccccc2C3=O)=O)c4ccc(Cl)cc4"  
UAJ  InChI             InChI                 1.03   "InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H/t19-/m1/s1"  
UAJ  InChIKey          InChI                 1.03   UDHXJZHVNHGCEC-LJQANCHMSA-N  
UAJ  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(cc1)[C@H](C(=O)C2C(=O)c3ccccc3C2=O)c4ccccc4"  
UAJ  SMILES            CACTVS                3.385  "Clc1ccc(cc1)[CH](C(=O)C2C(=O)c3ccccc3C2=O)c4ccccc4"  
UAJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)[C@H](c2ccc(cc2)Cl)C(=O)C3C(=O)c4ccccc4C3=O"  
UAJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(c2ccc(cc2)Cl)C(=O)C3C(=O)c4ccccc4C3=O"  
#   #
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
UAJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione"  
UAJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[(2~{R})-2-(4-chlorophenyl)-2-phenyl-ethanoyl]indene-1,3-dione"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UAJ
_pdbx_chem_comp_synonyms.name        "2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UAJ  "Create component"  2020-05-06  RCSB  
UAJ  "Modify synonyms"   2020-06-05  PDBE  
UAJ  "Initial release"   2020-11-11  RCSB  
##
