data_VUY
#

_chem_comp.id                                   VUY
_chem_comp.name                                 "3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H17 B N O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2020-09-16
_chem_comp.pdbx_modified_date                   2021-12-01
_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                       262.111
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VUY
_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       7K4I
_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
VUY  C4   C1   C   0  1  N  N  N  15.025  3.831  25.095  -1.004   1.228  -1.578  C4   VUY   1  
VUY  C5   C2   C   0  1  N  N  S  14.517  4.643  23.893  -1.244   0.323  -0.328  C5   VUY   2  
VUY  C6   C3   C   0  1  N  N  N  15.121  4.384  22.488  -0.150  -0.732  -0.146  C6   VUY   3  
VUY  C7   C4   C   0  1  N  N  N  14.821  3.058  21.784   1.214  -0.044  -0.068  C7   VUY   4  
VUY  C8   C5   C   0  1  N  N  N  15.373  2.946  20.363   2.309  -1.100   0.092  C8   VUY   5  
VUY  O    O1   O   0  1  N  N  N  16.830  6.652  24.123  -2.368  -2.636  -1.081  O    VUY   6  
VUY  C    C6   C   0  1  N  N  N  15.687  6.949  23.829  -2.575  -1.772  -0.075  C    VUY   7  
VUY  O1   O2   O   0  1  N  N  N  15.344  7.942  23.043  -2.696  -2.178   1.056  O1   VUY   8  
VUY  C1   C7   C   0  1  N  N  S  14.523  6.135  24.350  -2.656  -0.294  -0.357  C1   VUY   9  
VUY  S    S1   S   0  1  N  N  N  13.310  3.677  25.756  -0.377   2.410  -0.331  S    VUY  10  
VUY  C3   C8   C   0  1  N  N  R  12.998  4.315  24.054  -1.303   1.364   0.847  C3   VUY  11  
VUY  C2   C9   C   0  1  N  N  N  12.192  5.612  23.961  -2.811   1.695   0.912  C2   VUY  12  
VUY  N    N1   N   0  1  N  N  N  13.217  6.707  23.897  -3.454   0.374   0.692  N    VUY  13  
VUY  B    B1   B  -1  1  N  N  N  15.011  1.632  19.600   3.733  -0.382   0.173  B    VUY  14  
VUY  O4   O3   O   0  1  N  N  N  15.330  0.350  20.251   3.757   0.465   1.246  O4   VUY  15  
VUY  O3   O4   O   0  1  N  N  N  13.590  1.498  19.347   4.712  -1.326   0.316  O3   VUY  16  
VUY  O2   O5   O   0  1  N  N  N  15.638  1.559  18.260   3.951   0.329  -0.974  O2   VUY  17  
VUY  H1   H1   H   0  1  N  N  N  15.484  2.870  24.821  -0.243   0.853  -2.262  H1   VUY  18  
VUY  H2   H2   H   0  1  N  N  N  15.707  4.389  25.753  -1.915   1.551  -2.082  H2   VUY  19  
VUY  H3   H3   H   0  1  N  N  N  16.214  4.455  22.589  -0.331  -1.286   0.775  H3   VUY  20  
VUY  H4   H4   H   0  1  N  N  N  14.760  5.188  21.829  -0.164  -1.418  -0.992  H4   VUY  21  
VUY  H5   H5   H   0  1  N  N  N  13.729  2.935  21.737   1.387   0.524  -0.983  H5   VUY  22  
VUY  H6   H6   H   0  1  N  N  N  15.256  2.246  22.385   1.232   0.632   0.787  H6   VUY  23  
VUY  H7   H7   H   0  1  N  N  N  16.469  3.013  20.420   2.136  -1.667   1.007  H7   VUY  24  
VUY  H8   H8   H   0  1  N  N  N  14.983  3.794  19.781   2.291  -1.775  -0.763  H8   VUY  25  
VUY  H9   H9   H   0  1  N  N  N  17.433  7.249  23.696  -2.324  -3.575  -0.851  H9   VUY  26  
VUY  H10  H10  H   0  1  N  N  N  14.552  6.151  25.450  -3.112  -0.128  -1.333  H10  VUY  27  
VUY  H11  H11  H   0  1  N  N  N  12.641  3.504  23.402  -0.813   1.115   1.788  H11  VUY  28  
VUY  H12  H12  H   0  1  N  N  N  11.552  5.733  24.848  -3.076   2.094   1.891  H12  VUY  29  
VUY  H13  H13  H   0  1  N  N  N  11.568  5.614  23.055  -3.086   2.397   0.125  H13  VUY  30  
VUY  H14  H14  H   0  1  N  N  N  13.299  7.042  22.958  -3.463  -0.170   1.541  H14  VUY  31  
VUY  H16  H16  H   0  1  N  N  N  14.952  0.334  21.122   3.087   1.162   1.211  H16  VUY  32  
VUY  H17  H17  H   0  1  N  N  N  13.116  1.536  20.170   4.754  -1.962  -0.411  H17  VUY  33  
VUY  H15  H15  H   0  1  N  N  N  16.581  1.640  18.346   4.799   0.793  -0.994  H15  VUY  34  
#   #
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
VUY  O2  B    SING  N  N   1  
VUY  O3  B    SING  N  N   2  
VUY  B   O4   SING  N  N   3  
VUY  B   C8   SING  N  N   4  
VUY  C8  C7   SING  N  N   5  
VUY  C7  C6   SING  N  N   6  
VUY  C6  C5   SING  N  N   7  
VUY  O1  C    DOUB  N  N   8  
VUY  C   O    SING  N  N   9  
VUY  C   C1   SING  N  N  10  
VUY  C5  C3   SING  N  N  11  
VUY  C5  C1   SING  N  N  12  
VUY  C5  C4   SING  N  N  13  
VUY  N   C2   SING  N  N  14  
VUY  N   C1   SING  N  N  15  
VUY  C2  C3   SING  N  N  16  
VUY  C3  S    SING  N  N  17  
VUY  C4  S    SING  N  N  18  
VUY  C4  H1   SING  N  N  19  
VUY  C4  H2   SING  N  N  20  
VUY  C6  H3   SING  N  N  21  
VUY  C6  H4   SING  N  N  22  
VUY  C7  H5   SING  N  N  23  
VUY  C7  H6   SING  N  N  24  
VUY  C8  H7   SING  N  N  25  
VUY  C8  H8   SING  N  N  26  
VUY  O   H9   SING  N  N  27  
VUY  C1  H10  SING  N  N  28  
VUY  C3  H11  SING  N  N  29  
VUY  C2  H12  SING  N  N  30  
VUY  C2  H13  SING  N  N  31  
VUY  N   H14  SING  N  N  32  
VUY  O4  H16  SING  N  N  33  
VUY  O3  H17  SING  N  N  34  
VUY  O2  H15  SING  N  N  35  
#   #
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
VUY  SMILES            ACDLabs               12.01  "O=C(O)C1NCC2SCC12CCC[B-](O)(O)O"  
VUY  InChI             InChI                 1.03   "InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1"  
VUY  InChIKey          InChI                 1.03   UPRXFJNZWUYSLX-OOZYFLPDSA-N  
VUY  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H]1NC[C@@H]2SC[C@]12CCC[B-](O)(O)O"  
VUY  SMILES            CACTVS                3.385  "OC(=O)[CH]1NC[CH]2SC[C]12CCC[B-](O)(O)O"  
VUY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[B-](CCC[C@]12CS[C@H]1CN[C@@H]2C(=O)O)(O)(O)O"  
VUY  SMILES            "OpenEye OEToolkits"  2.0.7  "[B-](CCCC12CSC1CNC2C(=O)O)(O)(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
VUY  "SYSTEMATIC NAME"  ACDLabs               12.01  "{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)"  
VUY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-tris(oxidanyl)boranuide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VUY  "Create component"  2020-09-16  RCSB  
VUY  "Initial release"   2021-10-06  RCSB  
VUY  "Modify charge"     2021-12-01  RCSB  
##
