data_6EI
#

_chem_comp.id                                   6EI
_chem_comp.name                                 "(4-methylphenyl) hydrogen sulfate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "p-Cresol sulfate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-26
_chem_comp.pdbx_modified_date                   2022-04-01
_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                       188.201
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6EI
_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       7P8U
_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
6EI  C6    C1  C  0  1  Y  N  N  3.169  -6.361  -24.893  -2.948  -0.034   0.107  C6    6EI   1  
6EI  C7    C2  C  0  1  Y  N  N  3.529  -7.259  -22.281  -0.290   0.077  -0.650  C7    6EI   2  
6EI  S1    S1  S  0  1  N  N  N  4.906  -7.048  -20.095   1.995   0.072   0.143  S1    6EI   3  
6EI  O2    O1  O  0  1  N  N  N  3.713  -7.729  -20.956   1.016   0.131  -1.021  O2    6EI   4  
6EI  O3    O2  O  0  1  N  N  N  4.921  -5.632  -20.301   1.418   0.838   1.191  O3    6EI   5  
6EI  O4    O3  O  0  1  N  N  N  4.546  -7.393  -18.739   2.027  -1.369   0.632  O4    6EI   6  
6EI  O5    O4  O  0  1  N  N  N  6.073  -7.725  -20.567   3.280   0.340  -0.399  O5    6EI   7  
6EI  C8    C3  C  0  1  Y  N  N  2.409  -5.848  -23.850  -2.311   1.189   0.001  C8    6EI   8  
6EI  C9    C4  C  0  1  Y  N  N  4.140  -7.301  -24.590  -2.259  -1.201  -0.165  C9    6EI   9  
6EI  C10   C5  C  0  1  Y  N  N  2.583  -6.287  -22.549  -0.984   1.247  -0.377  C10   6EI  10  
6EI  C11   C6  C  0  1  Y  N  N  4.319  -7.757  -23.296  -0.931  -1.149  -0.542  C11   6EI  11  
6EI  C12   C7  C  0  1  N  N  N  2.894  -5.963  -26.324  -4.395  -0.094   0.525  C12   6EI  12  
6EI  HC8   H1  H  0  1  N  N  N  1.667  -5.091  -24.058  -2.852   2.099   0.213  HC8   6EI  13  
6EI  HC9   H2  H  0  1  N  N  N  4.770  -7.685  -25.379  -2.759  -2.155  -0.082  HC9   6EI  14  
6EI  HC10  H3  H  0  0  N  N  N  1.985  -5.874  -21.750  -0.486   2.202  -0.459  HC10  6EI  15  
6EI  HC11  H4  H  0  0  N  N  N  5.074  -8.499  -23.082  -0.393  -2.061  -0.754  HC11  6EI  16  
6EI  H12C  H5  H  0  0  N  N  N  2.142  -6.640  -26.755  -4.457  -0.168   1.611  H12C  6EI  17  
6EI  H12B  H6  H  0  0  N  N  N  2.516  -4.930  -26.351  -4.907   0.809   0.193  H12B  6EI  18  
6EI  H12A  H7  H  0  0  N  N  N  3.824  -6.029  -26.908  -4.867  -0.967   0.074  H12A  6EI  19  
6EI  H1    H8  H  0  1  N  N  N  4.387  -6.599  -18.241   2.624  -1.518   1.378  H1    6EI  20  
#   #
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
6EI  C12  C6    SING  N  N   1  
6EI  C6   C9    DOUB  Y  N   2  
6EI  C6   C8    SING  Y  N   3  
6EI  C9   C11   SING  Y  N   4  
6EI  C8   C10   DOUB  Y  N   5  
6EI  C11  C7    DOUB  Y  N   6  
6EI  C10  C7    SING  Y  N   7  
6EI  C7   O2    SING  N  N   8  
6EI  O2   S1    SING  N  N   9  
6EI  O5   S1    DOUB  N  N  10  
6EI  O3   S1    DOUB  N  N  11  
6EI  S1   O4    SING  N  N  12  
6EI  C8   HC8   SING  N  N  13  
6EI  C9   HC9   SING  N  N  14  
6EI  C10  HC10  SING  N  N  15  
6EI  C11  HC11  SING  N  N  16  
6EI  C12  H12C  SING  N  N  17  
6EI  C12  H12B  SING  N  N  18  
6EI  C12  H12A  SING  N  N  19  
6EI  O4   H1    SING  N  N  20  
#   #
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
6EI  InChI             InChI                 1.03   "InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)"  
6EI  InChIKey          InChI                 1.03   WGNAKZGUSRVWRH-UHFFFAOYSA-N  
6EI  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(O[S](O)(=O)=O)cc1"  
6EI  SMILES            CACTVS                3.385  "Cc1ccc(O[S](O)(=O)=O)cc1"  
6EI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)OS(=O)(=O)O"  
6EI  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)OS(=O)(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          6EI
_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       "(4-methylphenyl) hydrogen sulfate"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6EI
_pdbx_chem_comp_synonyms.name        "p-Cresol sulfate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6EI  "Create component"  2021-07-26  PDBE  
6EI  "Initial release"   2022-04-06  RCSB  
##
