data_BXU
#

_chem_comp.id                                   BXU
_chem_comp.name                                 "[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 B F N O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-27
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       271.116
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BXU
_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       6JN5
_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
BXU  C13  C1   C  0  1  Y  N  N  -74.363  4.133  122.223   3.128  -0.473   1.148  C13  BXU   1  
BXU  C16  C2   C  0  1  Y  N  N  -73.400  1.791  121.164   3.150   1.398  -0.890  C16  BXU   2  
BXU  C17  C3   C  0  1  Y  N  N  -73.043  2.151  122.460   1.982   0.728  -0.578  C17  BXU   3  
BXU  C12  C4   C  0  1  Y  N  N  -73.524  3.331  122.996   1.969  -0.202   0.444  C12  BXU   4  
BXU  C14  C5   C  0  1  Y  N  N  -74.717  3.778  120.933   4.299   0.191   0.834  C14  BXU   5  
BXU  C15  C6   C  0  1  Y  N  N  -74.228  2.607  120.400   4.311   1.127  -0.185  C15  BXU   6  
BXU  O4   O1   O  0  1  N  N  N  -75.197  1.866  126.667  -1.733  -1.318  -0.319  O4   BXU   7  
BXU  C1   C7   C  0  1  N  N  S  -73.205  3.784  124.443   0.692  -0.922   0.791  C1   BXU   8  
BXU  N2   N1   N  0  1  N  N  N  -73.606  2.762  125.379  -0.413   0.039   0.838  N2   BXU   9  
BXU  C3   C8   C  0  1  N  N  N  -74.958  2.721  125.891  -1.589  -0.257   0.250  C3   BXU  10  
BXU  C5   C9   C  0  1  N  N  S  -76.047  3.760  125.574  -2.725   0.732   0.299  C5   BXU  11  
BXU  C6   C10  C  0  1  N  N  N  -76.965  3.530  124.368  -3.935   0.155  -0.438  C6   BXU  12  
BXU  S7   S1   S  0  1  N  N  N  -77.969  5.047  124.151  -5.252   1.401  -0.508  S7   BXU  13  
BXU  C8   C11  C  0  1  N  N  N  -76.934  3.748  126.797  -3.100   1.006   1.757  C8   BXU  14  
BXU  B9   B1   B  0  1  N  N  N  -71.715  4.232  124.628   0.392  -2.011  -0.300  B9   BXU  15  
BXU  O10  O2   O  0  1  N  N  N  -71.547  5.454  124.155   0.821  -1.812  -1.639  O10  BXU  16  
BXU  O11  O3   O  0  1  N  N  N  -70.976  3.998  125.733  -0.309  -3.195   0.052  O11  BXU  17  
BXU  F18  F1   F  0  1  N  N  N  -74.594  2.263  119.133   5.455   1.777  -0.493  F18  BXU  18  
BXU  H1   H1   H  0  1  N  N  N  -74.745  5.053  122.641   3.117  -1.201   1.946  H1   BXU  19  
BXU  H2   H2   H  0  1  N  N  N  -73.030  0.867  120.746   3.160   2.125  -1.688  H2   BXU  20  
BXU  H3   H3   H  0  1  N  N  N  -72.395  1.513  123.043   1.078   0.933  -1.134  H3   BXU  21  
BXU  H4   H4   H  0  1  N  N  N  -75.369  4.412  120.351   5.204  -0.021   1.384  H4   BXU  22  
BXU  H5   H5   H  0  1  N  N  N  -73.821  4.675  124.634   0.798  -1.402   1.764  H5   BXU  23  
BXU  H6   H6   H  0  1  N  N  N  -72.943  2.075  125.677  -0.298   0.888   1.293  H6   BXU  24  
BXU  H7   H7   H  0  1  N  N  N  -75.576  4.750  125.479  -2.418   1.662  -0.179  H7   BXU  25  
BXU  H8   H8   H  0  1  N  N  N  -77.622  2.667  124.554  -3.645  -0.123  -1.451  H8   BXU  26  
BXU  H9   H9   H  0  1  N  N  N  -76.363  3.345  123.466  -4.297  -0.727   0.091  H9   BXU  27  
BXU  H10  H10  H  0  1  N  N  N  -78.698  4.743  123.118  -6.234   0.766  -1.171  H10  BXU  28  
BXU  H11  H11  H  0  1  N  N  N  -76.322  3.910  127.696  -2.238   1.417   2.282  H11  BXU  29  
BXU  H12  H12  H  0  1  N  N  N  -77.683  4.549  126.714  -3.922   1.721   1.792  H12  BXU  30  
BXU  H13  H13  H  0  1  N  N  N  -77.444  2.776  126.871  -3.407   0.076   2.235  H13  BXU  31  
BXU  H14  H14  H  0  1  N  N  N  -71.130  3.110  126.035  -0.560  -3.240   0.985  H14  BXU  32  
BXU  H15  H15  H  0  1  N  N  N  -70.642  5.717  124.271   1.289  -0.978  -1.782  H15  BXU  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
BXU  F18  C15  SING  N  N   1  
BXU  C15  C14  DOUB  Y  N   2  
BXU  C15  C16  SING  Y  N   3  
BXU  C14  C13  SING  Y  N   4  
BXU  C16  C17  DOUB  Y  N   5  
BXU  C13  C12  DOUB  Y  N   6  
BXU  C17  C12  SING  Y  N   7  
BXU  C12  C1   SING  N  N   8  
BXU  S7   C6   SING  N  N   9  
BXU  O10  B9   SING  N  N  10  
BXU  C6   C5   SING  N  N  11  
BXU  C1   B9   SING  N  N  12  
BXU  C1   N2   SING  N  N  13  
BXU  B9   O11  SING  N  N  14  
BXU  N2   C3   SING  N  N  15  
BXU  C5   C3   SING  N  N  16  
BXU  C5   C8   SING  N  N  17  
BXU  C3   O4   DOUB  N  N  18  
BXU  C13  H1   SING  N  N  19  
BXU  C16  H2   SING  N  N  20  
BXU  C17  H3   SING  N  N  21  
BXU  C14  H4   SING  N  N  22  
BXU  C1   H5   SING  N  N  23  
BXU  N2   H6   SING  N  N  24  
BXU  C5   H7   SING  N  N  25  
BXU  C6   H8   SING  N  N  26  
BXU  C6   H9   SING  N  N  27  
BXU  S7   H10  SING  N  N  28  
BXU  C8   H11  SING  N  N  29  
BXU  C8   H12  SING  N  N  30  
BXU  C8   H13  SING  N  N  31  
BXU  O11  H14  SING  N  N  32  
BXU  O10  H15  SING  N  N  33  
#   #
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
BXU  InChI             InChI                 1.03   "InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1"  
BXU  InChIKey          InChI                 1.03   CDDJMEDWZMPIRW-GMSGAONNSA-N  
BXU  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1"  
BXU  SMILES            CACTVS                3.385  "C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1"  
BXU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "B([C@@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O"  
BXU  SMILES            "OpenEye OEToolkits"  2.0.6  "B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          BXU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[(~{S})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic 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
BXU  "Create component"  2019-03-27  PDBJ  
BXU  "Initial release"   2019-07-17  RCSB  
##
