data_VCW
#

_chem_comp.id                                   VCW
_chem_comp.name                                 "[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H18 O10 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "sulfoquinovosyl glycerol; SQGro"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-05
_chem_comp.pdbx_modified_date                   2022-01-14
_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                       318.298
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VCW
_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       7OFX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
VCW  C4   C1   C  0  1  N  N  N  19.733  54.606  2.641  -2.046  -0.067  -0.666  C4   VCW   1  
VCW  C5   C2   C  0  1  N  N  R  18.824  55.782  2.387  -3.152   0.061   0.383  C5   VCW   2  
VCW  C6   C3   C  0  1  N  N  N  17.623  55.392  1.547  -4.008   1.291   0.074  C6   VCW   3  
VCW  C7   C4   C  0  1  N  N  R  22.694  54.596  4.879   0.607  -2.667  -0.903  C7   VCW   4  
VCW  C8   C5   C  0  1  N  N  S  23.786  54.368  3.799   1.212  -2.573   0.501  C8   VCW   5  
VCW  C1   C6   C  0  1  N  N  N  22.351  50.997  2.562   2.340   1.092   0.169  C1   VCW   6  
VCW  C2   C7   C  0  1  N  N  S  22.424  52.485  2.894   1.387  -0.105   0.172  C2   VCW   7  
VCW  C3   C8   C  0  1  N  N  S  21.338  54.124  4.357  -0.104  -1.352  -1.234  C3   VCW   8  
VCW  C9   C9   C  0  1  N  N  S  23.789  52.895  3.411   2.158  -1.370   0.558  C9   VCW   9  
VCW  O1   O1   O  0  1  N  N  N  21.249  51.004  0.222   0.555   2.910   0.959  O1   VCW  10  
VCW  S1   S1   S  0  1  N  N  N  21.010  50.483  1.531   1.401   2.612  -0.143  S1   VCW  11  
VCW  O2   O2   O  0  1  N  N  N  19.762  50.877  2.126   2.447   3.717  -0.123  O2   VCW  12  
VCW  O3   O3   O  0  1  N  N  N  21.124  49.007  1.606   0.902   2.626  -1.474  O3   VCW  13  
VCW  O4   O4   O  0  1  N  N  N  21.390  52.793  3.854   0.825  -0.271  -1.133  O4   VCW  14  
VCW  O5   O5   O  0  1  N  N  N  20.941  54.988  3.326  -1.178  -1.145  -0.314  O5   VCW  15  
VCW  O6   O6   O  0  1  N  N  N  18.401  56.260  3.659  -3.972  -1.109   0.356  O6   VCW  16  
VCW  O7   O7   O  0  1  N  N  N  16.608  56.387  1.614  -4.967   1.478   1.117  O7   VCW  17  
VCW  O8   O8   O  0  1  N  N  N  22.569  55.952  5.300  -0.333  -3.742  -0.947  O8   VCW  18  
VCW  O9   O9   O  0  1  N  N  N  25.117  54.705  4.231   1.940  -3.769   0.789  O9   VCW  19  
VCW  O10  O10  O  0  1  N  N  N  24.740  52.682  2.391   2.672  -1.230   1.884  O10  VCW  20  
VCW  H1   H1   H  0  1  N  N  N  19.195  53.869  3.256  -2.492  -0.263  -1.642  H1   VCW  21  
VCW  H2   H2   H  0  1  N  N  N  20.002  54.152  1.676  -1.475   0.861  -0.708  H2   VCW  22  
VCW  H3   H3   H  0  1  N  N  N  19.389  56.563  1.858  -2.705   0.169   1.371  H3   VCW  23  
VCW  H4   H4   H  0  1  N  N  N  17.218  54.439  1.919  -3.369   2.171   0.007  H4   VCW  24  
VCW  H5   H5   H  0  1  N  N  N  17.940  55.272  0.501  -4.526   1.145  -0.874  H5   VCW  25  
VCW  H6   H6   H  0  1  N  N  N  22.954  53.973  5.747   1.399  -2.845  -1.630  H6   VCW  26  
VCW  H7   H7   H  0  1  N  N  N  23.522  54.963  2.912   0.414  -2.447   1.234  H7   VCW  27  
VCW  H8   H8   H  0  1  N  N  N  22.273  50.446  3.511   2.837   1.164   1.136  H8   VCW  28  
VCW  H9   H9   H  0  1  N  N  N  23.287  50.722  2.054   3.087   0.959  -0.614  H9   VCW  29  
VCW  H10  H10  H  0  1  N  N  N  22.229  53.047  1.968   0.589   0.068   0.894  H10  VCW  30  
VCW  H11  H11  H  0  1  N  N  N  20.616  54.175  5.185  -0.499  -1.397  -2.249  H11  VCW  31  
VCW  H12  H12  H  0  1  N  N  N  24.033  52.292  4.298   2.983  -1.521  -0.139  H12  VCW  32  
VCW  H13  H13  H  0  1  N  N  N  19.161  56.501  4.176  -4.403  -1.267  -0.495  H13  VCW  33  
VCW  H14  H14  H  0  1  N  N  N  15.868  56.121  1.081  -5.546   2.242   0.987  H14  VCW  34  
VCW  H15  H15  H  0  1  N  N  N  21.887  56.018  5.958  -0.758  -3.858  -1.809  H15  VCW  35  
VCW  H16  H16  H  0  1  N  N  N  25.147  55.621  4.481   1.402  -4.572   0.763  H16  VCW  36  
VCW  H17  H17  H  0  1  N  N  N  25.601  52.935  2.702   3.173  -1.997   2.195  H17  VCW  37  
VCW  H18  H18  H  0  1  N  N  N  19.298  50.106  2.430   2.089   4.601  -0.278  H18  VCW  38  
#   #
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
VCW  O1   S1   DOUB  N  N   1  
VCW  S1   O3   DOUB  N  N   2  
VCW  S1   O2   SING  N  N   3  
VCW  S1   C1   SING  N  N   4  
VCW  C6   O7   SING  N  N   5  
VCW  C6   C5   SING  N  N   6  
VCW  C5   C4   SING  N  N   7  
VCW  C5   O6   SING  N  N   8  
VCW  O10  C9   SING  N  N   9  
VCW  C1   C2   SING  N  N  10  
VCW  C4   O5   SING  N  N  11  
VCW  C2   C9   SING  N  N  12  
VCW  C2   O4   SING  N  N  13  
VCW  O5   C3   SING  N  N  14  
VCW  C9   C8   SING  N  N  15  
VCW  C8   O9   SING  N  N  16  
VCW  C8   C7   SING  N  N  17  
VCW  O4   C3   SING  N  N  18  
VCW  C3   C7   SING  N  N  19  
VCW  C7   O8   SING  N  N  20  
VCW  C4   H1   SING  N  N  21  
VCW  C4   H2   SING  N  N  22  
VCW  C5   H3   SING  N  N  23  
VCW  C6   H4   SING  N  N  24  
VCW  C6   H5   SING  N  N  25  
VCW  C7   H6   SING  N  N  26  
VCW  C8   H7   SING  N  N  27  
VCW  C1   H8   SING  N  N  28  
VCW  C1   H9   SING  N  N  29  
VCW  C2   H10  SING  N  N  30  
VCW  C3   H11  SING  N  N  31  
VCW  C9   H12  SING  N  N  32  
VCW  O6   H13  SING  N  N  33  
VCW  O7   H14  SING  N  N  34  
VCW  O8   H15  SING  N  N  35  
VCW  O9   H16  SING  N  N  36  
VCW  O10  H17  SING  N  N  37  
VCW  O2   H18  SING  N  N  38  
#   #
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
VCW  InChI             InChI                 1.03   "InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1"  
VCW  InChIKey          InChI                 1.03   JTXHNMDHGMNPEG-NZJLWHDDSA-N  
VCW  SMILES_CANONICAL  CACTVS                3.385  "OC[C@@H](O)CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O"  
VCW  SMILES            CACTVS                3.385  "OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O"  
VCW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H](CO)O)O)O)O)S(=O)(=O)O"  
VCW  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          VCW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  VCW  "sulfoquinovosyl glycerol"  AUTHOR  ?  
2  VCW  SQGro                       AUTHOR  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VCW  "Create component"  2021-05-05  PDBE  
VCW  "Initial release"   2022-01-19  RCSB  
##
