data_K1U
#

_chem_comp.id                                   K1U
_chem_comp.name                                 "(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H18 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-02
_chem_comp.pdbx_modified_date                   2019-10-18
_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                       342.409
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K1U
_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       6IKT
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
K1U  O1   O1   O  0  1  N  N  N   3.912  12.813  -2.875  -2.206  -3.341   0.135  O1   K1U   1  
K1U  C8   C1   C  0  1  N  N  N   4.644  13.842  -3.038  -1.910  -2.040   0.287  C8   K1U   2  
K1U  O2   O2   O  0  1  N  N  N   5.710  13.904  -4.037  -1.372  -1.658   1.299  O2   K1U   3  
K1U  C24  C2   C  0  1  N  N  N   3.965  14.757  -2.020  -2.249  -1.058  -0.803  C24  K1U   4  
K1U  C9   C3   C  0  1  N  N  R   4.153  14.432  -0.512  -1.922   0.361  -0.332  C9   K1U   5  
K1U  C1   C4   C  0  1  N  N  N   5.333  15.315  -0.056  -2.812   0.720   0.860  C1   K1U   6  
K1U  C2   C5   C  0  1  Y  N  N   6.110  15.117   1.236  -4.251   0.769   0.415  C2   K1U   7  
K1U  C3   C6   C  0  1  Y  N  N   7.492  15.174   1.120  -4.786   1.948  -0.068  C3   K1U   8  
K1U  C4   C7   C  0  1  Y  N  N   8.301  15.066   2.226  -6.106   1.993  -0.476  C4   K1U   9  
K1U  C5   C8   C  0  1  Y  N  N   7.755  14.928   3.480  -6.891   0.858  -0.401  C5   K1U  10  
K1U  C6   C9   C  0  1  Y  N  N   6.398  14.916   3.630  -6.357  -0.322   0.082  C6   K1U  11  
K1U  C7   C10  C  0  1  Y  N  N   5.567  15.015   2.518  -5.035  -0.368   0.486  C7   K1U  12  
K1U  C10  C11  C  0  1  N  N  N   3.012  14.349   0.493  -0.475   0.431   0.083  C10  K1U  13  
K1U  O3   O3   O  0  1  N  N  N   2.313  15.329   0.739  -0.184   0.738   1.220  O3   K1U  14  
K1U  S1   S1   S  0  1  N  N  N   2.682  12.953   1.396   0.758   0.077  -1.051  S1   K1U  15  
K1U  C11  C12  C  0  1  N  N  N   1.009  12.912   2.002   2.220   0.321  -0.012  C11  K1U  16  
K1U  C12  C13  C  0  1  N  N  N   0.777  13.510   3.390   3.462   0.057  -0.822  C12  K1U  17  
K1U  O4   O4   O  0  1  N  N  N  -0.407  13.535   3.720   3.369  -0.264  -1.987  O4   K1U  18  
K1U  C13  C14  C  0  1  Y  N  N   1.862  14.017   4.371   4.789   0.189  -0.199  C13  K1U  19  
K1U  C14  C15  C  0  1  Y  N  N   1.771  15.329   4.925   4.901   0.554   1.146  C14  K1U  20  
K1U  C15  C16  C  0  1  Y  N  N   2.734  15.802   5.854   6.147   0.675   1.723  C15  K1U  21  
K1U  C16  C17  C  0  1  Y  N  N   3.803  14.966   6.245   7.286   0.437   0.974  C16  K1U  22  
K1U  C17  C18  C  0  1  Y  N  N   3.918  13.661   5.707   7.184   0.076  -0.359  C17  K1U  23  
K1U  C18  C19  C  0  1  Y  N  N   2.955  13.186   4.779   5.945  -0.055  -0.948  C18  K1U  24  
K1U  H1   H1   H  0  1  N  N  N   4.175  12.137  -3.488  -1.969  -3.933   0.862  H1   K1U  25  
K1U  H2   H2   H  0  1  N  N  N   4.349  15.774  -2.186  -1.665  -1.288  -1.694  H2   K1U  26  
K1U  H3   H3   H  0  1  N  N  N   2.885  14.734  -2.228  -3.312  -1.127  -1.038  H3   K1U  27  
K1U  H4   H4   H  0  1  N  N  N   4.575  13.416  -0.517  -2.102   1.064  -1.145  H4   K1U  28  
K1U  H5   H5   H  0  1  N  N  N   6.079  15.251  -0.862  -2.698  -0.034   1.639  H5   K1U  29  
K1U  H6   H6   H  0  1  N  N  N   4.934  16.339  -0.007  -2.520   1.694   1.251  H6   K1U  30  
K1U  H7   H7   H  0  1  N  N  N   7.939  15.305   0.145  -4.172   2.835  -0.127  H7   K1U  31  
K1U  H8   H8   H  0  1  N  N  N   9.374  15.090   2.109  -6.524   2.915  -0.853  H8   K1U  32  
K1U  H9   H9   H  0  1  N  N  N   8.397  14.829   4.343  -7.923   0.893  -0.719  H9   K1U  33  
K1U  H10  H10  H  0  1  N  N  N   5.967  14.829   4.617  -6.970  -1.209   0.141  H10  K1U  34  
K1U  H11  H11  H  0  1  N  N  N   4.495  15.013   2.648  -4.616  -1.291   0.859  H11  K1U  35  
K1U  H12  H12  H  0  1  N  N  N   0.381  13.466   1.289   2.237   1.347   0.356  H12  K1U  36  
K1U  H13  H13  H  0  1  N  N  N   0.689  11.860   2.032   2.184  -0.367   0.833  H13  K1U  37  
K1U  H14  H14  H  0  1  N  N  N   0.955  15.973   4.632   4.013   0.741   1.732  H14  K1U  38  
K1U  H15  H15  H  0  1  N  N  N   2.650  16.799   6.261   6.235   0.957   2.762  H15  K1U  39  
K1U  H16  H16  H  0  1  N  N  N   4.534  15.322   6.956   8.260   0.534   1.431  H16  K1U  40  
K1U  H17  H17  H  0  1  N  N  N   4.740  13.026   6.003   8.078  -0.108  -0.937  H17  K1U  41  
K1U  H18  H18  H  0  1  N  N  N   3.047  12.188   4.376   5.866  -0.341  -1.987  H18  K1U  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
K1U  O2   C8   DOUB  N  N   1  
K1U  C8   O1   SING  N  N   2  
K1U  C8   C24  SING  N  N   3  
K1U  C24  C9   SING  N  N   4  
K1U  C9   C1   SING  N  N   5  
K1U  C9   C10  SING  N  N   6  
K1U  C1   C2   SING  N  N   7  
K1U  C10  O3   DOUB  N  N   8  
K1U  C10  S1   SING  N  N   9  
K1U  C3   C2   DOUB  Y  N  10  
K1U  C3   C4   SING  Y  N  11  
K1U  C2   C7   SING  Y  N  12  
K1U  S1   C11  SING  N  N  13  
K1U  C11  C12  SING  N  N  14  
K1U  C4   C5   DOUB  Y  N  15  
K1U  C7   C6   DOUB  Y  N  16  
K1U  C12  O4   DOUB  N  N  17  
K1U  C12  C13  SING  N  N  18  
K1U  C5   C6   SING  Y  N  19  
K1U  C13  C18  DOUB  Y  N  20  
K1U  C13  C14  SING  Y  N  21  
K1U  C18  C17  SING  Y  N  22  
K1U  C14  C15  DOUB  Y  N  23  
K1U  C17  C16  DOUB  Y  N  24  
K1U  C15  C16  SING  Y  N  25  
K1U  O1   H1   SING  N  N  26  
K1U  C24  H2   SING  N  N  27  
K1U  C24  H3   SING  N  N  28  
K1U  C9   H4   SING  N  N  29  
K1U  C1   H5   SING  N  N  30  
K1U  C1   H6   SING  N  N  31  
K1U  C3   H7   SING  N  N  32  
K1U  C4   H8   SING  N  N  33  
K1U  C5   H9   SING  N  N  34  
K1U  C6   H10  SING  N  N  35  
K1U  C7   H11  SING  N  N  36  
K1U  C11  H12  SING  N  N  37  
K1U  C11  H13  SING  N  N  38  
K1U  C14  H14  SING  N  N  39  
K1U  C15  H15  SING  N  N  40  
K1U  C16  H16  SING  N  N  41  
K1U  C17  H17  SING  N  N  42  
K1U  C18  H18  SING  N  N  43  
#   #
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
K1U  SMILES            ACDLabs               12.01  "OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O"  
K1U  InChI             InChI                 1.03   "InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1"  
K1U  InChIKey          InChI                 1.03   XBDWLLDIBQGWMW-MRXNPFEDSA-N  
K1U  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2"  
K1U  SMILES            CACTVS                3.385  "OC(=O)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2"  
K1U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2ccccc2"  
K1U  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)CC(CC(=O)O)C(=O)SCC(=O)c2ccccc2"  
#   #
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
K1U  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid"  
K1U  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(3~{R})-4-oxidanylidene-4-phenacylsulfanyl-3-(phenylmethyl)butanoic 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
K1U  "Create component"  2018-11-02  PDBJ  
K1U  "Initial release"   2019-10-23  RCSB  
##
