data_KUG
#

_chem_comp.id                                   KUG
_chem_comp.name                                 "[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-16
_chem_comp.pdbx_modified_date                   2020-01-17
_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                       232.275
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KUG
_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       6NNZ
_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
KUG  C14  C1   C  0  1  N  N  N  56.093  146.795  22.820  -2.471  -1.637  -0.401  C14  KUG   1  
KUG  C12  C2   C  0  1  N  N  N  54.074  145.671  22.343  -0.167  -2.383   0.087  C12  KUG   2  
KUG  C13  C3   C  0  1  N  N  N  54.753  146.955  22.983  -1.620  -2.873  -0.044  C13  KUG   3  
KUG  C01  C4   C  0  1  Y  N  N  52.662  140.449  22.204   3.818   0.061  -1.488  C01  KUG   4  
KUG  C02  C5   C  0  1  Y  N  N  52.568  140.582  23.707   4.706   0.719  -0.655  C02  KUG   5  
KUG  C03  C6   C  0  1  Y  N  N  53.338  141.675  24.422   4.321   1.096   0.620  C03  KUG   6  
KUG  C04  C7   C  0  1  Y  N  N  54.195  142.653  23.630   3.048   0.817   1.070  C04  KUG   7  
KUG  C05  C8   C  0  1  Y  N  N  54.272  142.507  22.120   2.145   0.152   0.235  C05  KUG   8  
KUG  C06  C9   C  0  1  Y  N  N  53.516  141.403  21.411   2.539  -0.221  -1.054  C06  KUG   9  
KUG  C07  C10  C  0  1  N  N  N  55.106  143.434  21.244   0.784  -0.150   0.708  C07  KUG  10  
KUG  C08  C11  C  0  1  N  N  N  57.712  145.043  21.644  -2.005   0.843  -0.627  C08  KUG  11  
KUG  C09  C12  C  0  1  N  N  N  58.161  143.585  21.435  -3.378   1.300  -0.204  C09  KUG  12  
KUG  C10  C13  C  0  1  N  N  S  55.317  144.965  21.527  -0.186  -0.867  -0.195  C10  KUG  13  
KUG  C11  C14  C  0  1  N  N  R  56.345  145.173  22.331  -1.640  -0.439   0.123  C11  KUG  14  
KUG  O15  O1   O  0  1  N  N  N  58.100  142.748  22.378  -3.908   2.412  -0.735  O15  KUG  15  
KUG  O16  O2   O  0  1  N  N  N  55.621  142.955  20.289   0.444   0.178   1.824  O16  KUG  16  
KUG  O17  O3   O  0  1  N  N  N  58.584  143.196  20.298  -4.000   0.664   0.614  O17  KUG  17  
KUG  H1   H1   H  0  1  N  N  N  56.615  146.990  23.768  -2.605  -1.565  -1.480  H1   KUG  18  
KUG  H2   H2   H  0  1  N  N  N  56.465  147.485  22.048  -3.438  -1.682   0.101  H2   KUG  19  
KUG  H3   H3   H  0  1  N  N  N  53.261  145.953  21.658   0.201  -2.571   1.096  H3   KUG  20  
KUG  H4   H4   H  0  1  N  N  N  53.681  145.001  23.122   0.465  -2.891  -0.641  H4   KUG  21  
KUG  H5   H5   H  0  1  N  N  N  54.412  147.864  22.467  -1.957  -3.298   0.901  H5   KUG  22  
KUG  H6   H6   H  0  1  N  N  N  54.504  147.025  24.052  -1.693  -3.618  -0.836  H6   KUG  23  
KUG  H7   H7   H  0  1  N  N  N  52.115  139.668  21.697   4.125  -0.229  -2.482  H7   KUG  24  
KUG  H8   H8   H  0  1  N  N  N  51.952  139.898  24.272   5.704   0.940  -1.003  H8   KUG  25  
KUG  H9   H9   H  0  1  N  N  N  53.278  141.760  25.497   5.020   1.609   1.263  H9   KUG  26  
KUG  H10  H10  H  0  1  N  N  N  54.739  143.438  24.134   2.749   1.110   2.066  H10  KUG  27  
KUG  H11  H11  H  0  1  N  N  N  53.589  141.300  20.338   1.847  -0.734  -1.705  H11  KUG  28  
KUG  H12  H12  H  0  1  N  N  N  58.463  145.553  22.265  -2.001   0.650  -1.700  H12  KUG  29  
KUG  H13  H13  H  0  1  N  N  N  57.655  145.534  20.661  -1.276   1.620  -0.395  H13  KUG  30  
KUG  H14  H14  H  0  1  N  N  N  55.427  145.488  20.565   0.050  -0.668  -1.241  H14  KUG  31  
KUG  H15  H15  H  0  1  N  N  N  56.321  144.545  23.234  -1.779  -0.310   1.196  H15  KUG  32  
KUG  H16  H16  H  0  1  N  N  N  58.400  141.901  22.070  -4.791   2.665  -0.432  H16  KUG  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
KUG  O16  C07  DOUB  N  N   1  
KUG  O17  C09  DOUB  N  N   2  
KUG  C07  C10  SING  N  N   3  
KUG  C07  C05  SING  N  N   4  
KUG  C06  C05  DOUB  Y  N   5  
KUG  C06  C01  SING  Y  N   6  
KUG  C09  C08  SING  N  N   7  
KUG  C09  O15  SING  N  N   8  
KUG  C10  C11  SING  N  N   9  
KUG  C10  C12  SING  N  N  10  
KUG  C08  C11  SING  N  N  11  
KUG  C05  C04  SING  Y  N  12  
KUG  C01  C02  DOUB  Y  N  13  
KUG  C11  C14  SING  N  N  14  
KUG  C12  C13  SING  N  N  15  
KUG  C14  C13  SING  N  N  16  
KUG  C04  C03  DOUB  Y  N  17  
KUG  C02  C03  SING  Y  N  18  
KUG  C14  H1   SING  N  N  19  
KUG  C14  H2   SING  N  N  20  
KUG  C12  H3   SING  N  N  21  
KUG  C12  H4   SING  N  N  22  
KUG  C13  H5   SING  N  N  23  
KUG  C13  H6   SING  N  N  24  
KUG  C01  H7   SING  N  N  25  
KUG  C02  H8   SING  N  N  26  
KUG  C03  H9   SING  N  N  27  
KUG  C04  H10  SING  N  N  28  
KUG  C06  H11  SING  N  N  29  
KUG  C08  H12  SING  N  N  30  
KUG  C08  H13  SING  N  N  31  
KUG  C10  H14  SING  N  N  32  
KUG  C11  H15  SING  N  N  33  
KUG  O15  H16  SING  N  N  34  
#   #
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
KUG  SMILES            ACDLabs               12.01  "C2CCC(C(c1ccccc1)=O)C2CC(O)=O"  
KUG  InChI             InChI                 1.03   "InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m1/s1"  
KUG  InChIKey          InChI                 1.03   NMNCOSWJMSHIOO-NEPJUHHUSA-N  
KUG  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2"  
KUG  SMILES            CACTVS                3.385  "OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2"  
KUG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C(=O)[C@H]2CCC[C@@H]2CC(=O)O"  
KUG  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C(=O)C2CCCC2CC(=O)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
KUG  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid"  
KUG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-[(1~{R},2~{S})-2-(phenylcarbonyl)cyclopentyl]ethanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KUG  "Create component"  2019-01-16  RCSB  
KUG  "Initial release"   2020-01-22  RCSB  
##
