data_7WF
#

_chem_comp.id                                   7WF
_chem_comp.name                                 "2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H22 N2 O8 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        POPSO
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-01-25
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       362.420
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7WF
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5X0G
_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
7WF  O1   O1   O  0  1  N  N  N  19.462  14.456  -4.021   6.564   0.301   0.364  O1   7WF   1  
7WF  S1   S1   S  0  1  N  N  N  18.455  13.477  -4.320   5.566   1.241  -0.009  S1   7WF   2  
7WF  O2   O2   O  0  1  N  N  N  18.896  12.690  -5.434   5.089   2.209   0.915  O2   7WF   3  
7WF  O3   O3   O  0  1  N  N  N  18.218  12.569  -2.991   6.218   2.063  -1.112  O3   7WF   4  
7WF  C1   C1   C  0  1  N  N  N  16.996  14.191  -4.712   4.179   0.406  -0.828  C1   7WF   5  
7WF  C2   C2   C  0  1  N  N  R  17.170  15.385  -5.645   3.435  -0.462   0.189  C2   7WF   6  
7WF  O4   O4   O  0  1  N  N  N  17.522  16.518  -4.850   4.329  -1.439   0.726  O4   7WF   7  
7WF  C3   C3   C  0  1  N  N  N  15.870  15.662  -6.400   2.265  -1.167  -0.501  C3   7WF   8  
7WF  N1   N1   N  0  1  N  N  N  15.848  16.966  -7.099   1.495  -1.927   0.493  N1   7WF   9  
7WF  C7   C4   C  0  1  N  N  N  16.758  16.961  -8.264   0.655  -1.034   1.303  C7   7WF  10  
7WF  C6   C5   C  0  1  N  N  N  16.744  18.325  -8.952  -0.396  -0.374   0.407  C6   7WF  11  
7WF  N2   N2   N  0  1  N  N  N  15.385  18.677  -9.396  -1.208  -1.415  -0.239  N2   7WF  12  
7WF  C5   C6   C  0  1  N  N  N  14.404  18.595  -8.295  -0.368  -2.308  -1.049  C5   7WF  13  
7WF  C4   C7   C  0  1  N  N  N  14.477  17.246  -7.571   0.683  -2.967  -0.153  C4   7WF  14  
7WF  H1   H1   H  0  1  N  N  N  16.509  14.533  -3.787   3.497   1.151  -1.237  H1   7WF  15  
7WF  H2   H2   H  0  1  N  N  N  16.358  13.444  -5.208   4.557  -0.222  -1.634  H2   7WF  16  
7WF  H3   H3   H  0  1  N  N  N  17.966  15.162  -6.370   3.056   0.166   0.995  H3   7WF  17  
7WF  H4   H4   H  0  1  N  N  N  18.260  16.298  -4.293   4.705  -2.035   0.063  H4   7WF  18  
7WF  H5   H5   H  0  1  N  N  N  15.040  15.642  -5.679   1.619  -0.424  -0.970  H5   7WF  19  
7WF  H6   H6   H  0  1  N  N  N  15.727  14.867  -7.146   2.648  -1.847  -1.262  H6   7WF  20  
7WF  H8   H8   H  0  1  N  N  N  16.430  16.191  -8.978   0.157  -1.611   2.082  H8   7WF  21  
7WF  H9   H9   H  0  1  N  N  N  17.780  16.736  -7.925   1.277  -0.265   1.761  H9   7WF  22  
7WF  H10  H10  H  0  1  N  N  N  17.411  18.294  -9.826  -1.039   0.266   1.010  H10  7WF  23  
7WF  H11  H11  H  0  1  N  N  N  17.101  19.088  -8.245   0.101   0.225  -0.356  H11  7WF  24  
7WF  H14  H14  H  0  1  N  N  N  14.610  19.399  -7.573  -0.990  -3.077  -1.507  H14  7WF  25  
7WF  H15  H15  H  0  1  N  N  N  13.393  18.724  -8.708   0.130  -1.731  -1.829  H15  7WF  26  
7WF  H16  H16  H  0  1  N  N  N  13.797  17.266  -6.707   1.326  -3.608  -0.757  H16  7WF  27  
7WF  H17  H17  H  0  1  N  N  N  14.167  16.450  -8.264   0.186  -3.566   0.610  H17  7WF  28  
7WF  C8   C8   C  0  1  N  N  N       ?       ?       ?  -2.278  -0.820  -1.051  C8   7WF  29  
7WF  C9   C9   C  0  1  N  N  N       ?       ?       ?  -3.389  -0.307  -0.132  C9   7WF  30  
7WF  C10  C10  C  0  1  N  N  N       ?       ?       ?  -4.487   0.346  -0.975  C10  7WF  31  
7WF  S2   S2   S  0  1  N  N  N       ?       ?       ?  -5.731   1.084   0.120  S2   7WF  32  
7WF  O5   O5   O  0  1  N  N  N       ?       ?       ?  -3.941  -1.401   0.604  O5   7WF  33  
7WF  O7   O7   O  0  1  N  N  N       ?       ?       ?  -5.187   2.198   0.813  O7   7WF  34  
7WF  O8   O8   O  0  1  N  N  N       ?       ?       ?  -6.755   1.694  -0.827  O8   7WF  35  
7WF  O6   O6   O  0  1  N  N  N       ?       ?       ?  -6.451   0.072   0.810  O6   7WF  36  
7WF  H18  H18  H  0  1  N  N  N  18.790  12.870  -2.295   6.986   2.572  -0.820  H18  7WF  37  
7WF  H7   H7   H  0  1  N  N  N       ?       ?       ?  -1.875   0.010  -1.631  H7   7WF  38  
7WF  H12  H12  H  0  1  N  N  N       ?       ?       ?  -2.684  -1.573  -1.726  H12  7WF  39  
7WF  H13  H13  H  0  1  N  N  N       ?       ?       ?  -2.978   0.426   0.561  H13  7WF  40  
7WF  H19  H19  H  0  1  N  N  N       ?       ?       ?  -4.049   1.122  -1.603  H19  7WF  41  
7WF  H20  H20  H  0  1  N  N  N       ?       ?       ?  -4.958  -0.408  -1.605  H20  7WF  42  
7WF  H21  H21  H  0  1  N  N  N       ?       ?       ?  -4.326  -2.093   0.050  H21  7WF  43  
7WF  H22  H22  H  0  1  N  N  N       ?       ?       ?  -7.493   2.131  -0.379  H22  7WF  44  
#   #
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
7WF  N2   C6   SING  N  N   1  
7WF  N2   C5   SING  N  N   2  
7WF  C6   C7   SING  N  N   3  
7WF  C5   C4   SING  N  N   4  
7WF  C7   N1   SING  N  N   5  
7WF  C4   N1   SING  N  N   6  
7WF  N1   C3   SING  N  N   7  
7WF  C3   C2   SING  N  N   8  
7WF  C2   O4   SING  N  N   9  
7WF  C2   C1   SING  N  N  10  
7WF  O2   S1   DOUB  N  N  11  
7WF  C1   S1   SING  N  N  12  
7WF  S1   O1   DOUB  N  N  13  
7WF  S1   O3   SING  N  N  14  
7WF  C1   H1   SING  N  N  15  
7WF  C1   H2   SING  N  N  16  
7WF  C2   H3   SING  N  N  17  
7WF  O4   H4   SING  N  N  18  
7WF  C3   H5   SING  N  N  19  
7WF  C3   H6   SING  N  N  20  
7WF  C7   H8   SING  N  N  21  
7WF  C7   H9   SING  N  N  22  
7WF  C6   H10  SING  N  N  23  
7WF  C6   H11  SING  N  N  24  
7WF  C5   H14  SING  N  N  25  
7WF  C5   H15  SING  N  N  26  
7WF  C4   H16  SING  N  N  27  
7WF  C4   H17  SING  N  N  28  
7WF  N2   C8   SING  N  N  29  
7WF  C8   C9   SING  N  N  30  
7WF  C9   C10  SING  N  N  31  
7WF  C10  S2   SING  N  N  32  
7WF  C9   O5   SING  N  N  33  
7WF  S2   O7   DOUB  N  N  34  
7WF  S2   O8   SING  N  N  35  
7WF  S2   O6   DOUB  N  N  36  
7WF  O3   H18  SING  N  N  37  
7WF  C8   H7   SING  N  N  38  
7WF  C8   H12  SING  N  N  39  
7WF  C9   H13  SING  N  N  40  
7WF  C10  H19  SING  N  N  41  
7WF  C10  H20  SING  N  N  42  
7WF  O5   H21  SING  N  N  43  
7WF  O8   H22  SING  N  N  44  
#   #
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
7WF  InChI             InChI                 1.03   "InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)/t9-,10?/m1/s1"  
7WF  InChIKey          InChI                 1.03   LVQFQZZGTZFUNF-YHMJZVADSA-N  
7WF  SMILES_CANONICAL  CACTVS                3.385  "O[C@H](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O"  
7WF  SMILES            CACTVS                3.385  "O[CH](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O"  
7WF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CN(CCN1C[C@H](CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O"  
7WF  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CN(CCN1CC(CS(=O)(=O)O)O)CC(CS(=O)(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          7WF
_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       "2-oxidanyl-3-[4-[(2~{R})-2-oxidanyl-3-sulfo-propyl]piperazin-1-yl]propane-1-sulfonic 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
7WF  "Create component"    2017-01-25  PDBJ  
7WF  "Other modification"  2017-01-31  PDBJ  
7WF  "Initial release"     2017-04-12  RCSB  
7WF  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     7WF
_pdbx_chem_comp_synonyms.name        POPSO
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
