data_SLO
#

_chem_comp.id                                   SLO
_chem_comp.name                                 "2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H17 F O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "sulindac sulfone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-05-19
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       372.410
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SLO
_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       3RX2
_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
SLO  F     F     F  0  1  N  N  N   -5.674  11.028  15.190  -2.207  -4.235  -0.005  F     SLO   1  
SLO  S     S     S  0  1  N  N  N  -14.154  13.017  18.667   5.364  -0.261  -0.131  S     SLO   2  
SLO  C1    C1    C  0  1  N  N  N   -7.136   7.324  18.068  -3.398   0.563   0.569  C1    SLO   3  
SLO  O1    O1    O  0  1  N  N  N   -4.847   5.617  16.047  -6.979   0.541  -0.447  O1    SLO   4  
SLO  C2    C2    C  0  1  N  N  N   -9.166   8.275  18.544  -1.243   1.252   0.220  C2    SLO   5  
SLO  O2    O2    O  0  1  N  N  N   -7.142   5.639  15.997  -5.036   0.533  -1.501  O2    SLO   6  
SLO  C3    C3    C  0  1  N  N  N   -8.282   7.125  18.748  -2.623   1.662   0.506  C3    SLO   7  
SLO  O3    O3    O  0  1  N  N  N  -14.217  13.614  19.995   5.215  -1.563   0.419  O3    SLO   8  
SLO  C4    C4    C  0  1  Y  N  N   -7.233   8.608  17.368  -2.586  -0.633   0.331  C4    SLO   9  
SLO  O4    O4    O  0  1  N  N  N  -13.781  13.828  17.504   5.770  -0.078  -1.480  O4    SLO  10  
SLO  C5    C5    C  0  1  Y  N  N   -8.466   9.219  17.648  -1.254  -0.223   0.113  C5    SLO  11  
SLO  C6    C6    C  0  1  N  N  N   -5.909   6.514  17.898  -4.878   0.563   0.850  C6    SLO  12  
SLO  C7    C7    C  0  1  N  N  N  -10.387   8.397  19.081  -0.161   2.071   0.078  C7    SLO  13  
SLO  C8    C8    C  0  1  Y  N  N   -6.287   9.202  16.543  -2.897  -1.995   0.288  C8    SLO  14  
SLO  C9    C9    C  0  1  Y  N  N   -8.770  10.454  17.093  -0.267  -1.169  -0.140  C9    SLO  15  
SLO  C10   C10   C  0  1  N  N  N   -8.676   5.971  19.603  -3.095   3.080   0.697  C10   SLO  16  
SLO  C11   C11   C  0  1  Y  N  N  -11.336   9.514  18.962   1.190   1.501   0.027  C11   SLO  17  
SLO  C12   C12   C  0  1  Y  N  N   -6.585  10.442  15.986  -1.903  -2.920   0.035  C12   SLO  18  
SLO  C13   C13   C  0  1  Y  N  N   -7.824  11.061  16.256  -0.594  -2.509  -0.177  C13   SLO  19  
SLO  C14   C14   C  0  1  Y  N  N  -12.662   9.282  18.618   2.110   1.954  -0.927  C14   SLO  20  
SLO  C15   C15   C  0  1  Y  N  N  -10.868  10.794  19.236   1.569   0.505   0.936  C15   SLO  21  
SLO  C16   C16   C  0  1  Y  N  N  -13.070  11.658  18.777   3.742   0.424  -0.069  C16   SLO  22  
SLO  C17   C17   C  0  1  N  N  N   -6.071   5.876  16.548  -5.637   0.545  -0.452  C17   SLO  23  
SLO  C18   C18   C  0  1  Y  N  N  -13.536  10.366  18.521   3.377   1.413  -0.968  C18   SLO  24  
SLO  C19   C19   C  0  1  Y  N  N  -11.744  11.876  19.149   2.840  -0.025   0.880  C19   SLO  25  
SLO  C20   C20   C  0  1  N  N  N  -15.730  12.282  18.283   6.342   0.791   0.977  C20   SLO  26  
SLO  HO1   HO1   H  0  1  N  N  N   -4.933   5.217  15.190  -7.421   0.530  -1.307  HO1   SLO  27  
SLO  H6    H6    H  0  1  N  N  N   -5.008   7.143  17.936  -5.137  -0.321   1.433  H6    SLO  28  
SLO  H6A   H6A   H  0  1  N  N  N   -5.819   5.755  18.689  -5.142   1.459   1.411  H6A   SLO  29  
SLO  H7    H7    H  0  1  N  N  N  -10.719   7.563  19.682  -0.299   3.140   0.004  H7    SLO  30  
SLO  H8    H8    H  0  1  N  N  N   -5.345   8.715  16.339  -3.912  -2.324   0.453  H8    SLO  31  
SLO  H9    H9    H  0  1  N  N  N   -9.714  10.936  17.301   0.753  -0.855  -0.306  H9    SLO  32  
SLO  H10   H10   H  0  1  N  N  N   -9.686   6.140  20.005  -3.022   3.349   1.751  H10   SLO  33  
SLO  H10A  H10A  H  0  0  N  N  N   -8.670   5.050  19.001  -2.473   3.753   0.107  H10A  SLO  34  
SLO  H10B  H10B  H  0  0  N  N  N   -7.963   5.870  20.434  -4.132   3.165   0.371  H10B  SLO  35  
SLO  H13   H13   H  0  1  N  N  N   -8.047  12.019  15.810   0.174  -3.243  -0.374  H13   SLO  36  
SLO  H14   H14   H  0  1  N  N  N  -13.011   8.278  18.428   1.828   2.724  -1.629  H14   SLO  37  
SLO  H15   H15   H  0  1  N  N  N   -9.836  10.949  19.514   0.867   0.153   1.677  H15   SLO  38  
SLO  H18   H18   H  0  1  N  N  N  -14.569  10.207  18.249   4.088   1.761  -1.702  H18   SLO  39  
SLO  H19   H19   H  0  1  N  N  N  -11.398  12.875  19.368   3.134  -0.794   1.580  H19   SLO  40  
SLO  H20   H20   H  0  1  N  N  N  -15.690  11.829  17.281   7.372   0.435   0.999  H20   SLO  41  
SLO  H20A  H20A  H  0  0  N  N  N  -15.963  11.506  19.027   6.320   1.819   0.614  H20A  SLO  42  
SLO  H20B  H20B  H  0  0  N  N  N  -16.511  13.057  18.304   5.921   0.751   1.981  H20B  SLO  43  
#   #
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
SLO  F    C12   SING  N  N   1  
SLO  S    O3    DOUB  N  N   2  
SLO  S    O4    DOUB  N  N   3  
SLO  S    C16   SING  N  N   4  
SLO  S    C20   SING  N  N   5  
SLO  C1   C3    DOUB  N  N   6  
SLO  C1   C4    SING  N  N   7  
SLO  C1   C6    SING  N  N   8  
SLO  O1   C17   SING  N  N   9  
SLO  C2   C3    SING  N  N  10  
SLO  C2   C5    SING  N  N  11  
SLO  C2   C7    DOUB  N  N  12  
SLO  O2   C17   DOUB  N  Z  13  
SLO  C3   C10   SING  N  N  14  
SLO  C4   C5    DOUB  Y  N  15  
SLO  C4   C8    SING  Y  N  16  
SLO  C5   C9    SING  Y  N  17  
SLO  C6   C17   SING  N  N  18  
SLO  C7   C11   SING  N  N  19  
SLO  C8   C12   DOUB  Y  N  20  
SLO  C9   C13   DOUB  Y  N  21  
SLO  C11  C14   DOUB  Y  N  22  
SLO  C11  C15   SING  Y  N  23  
SLO  C12  C13   SING  Y  N  24  
SLO  C14  C18   SING  Y  N  25  
SLO  C15  C19   DOUB  Y  N  26  
SLO  C16  C18   DOUB  Y  N  27  
SLO  C16  C19   SING  Y  N  28  
SLO  O1   HO1   SING  N  N  29  
SLO  C6   H6    SING  N  N  30  
SLO  C6   H6A   SING  N  N  31  
SLO  C7   H7    SING  N  N  32  
SLO  C8   H8    SING  N  N  33  
SLO  C9   H9    SING  N  N  34  
SLO  C10  H10   SING  N  N  35  
SLO  C10  H10A  SING  N  N  36  
SLO  C10  H10B  SING  N  N  37  
SLO  C13  H13   SING  N  N  38  
SLO  C14  H14   SING  N  N  39  
SLO  C15  H15   SING  N  N  40  
SLO  C18  H18   SING  N  N  41  
SLO  C19  H19   SING  N  N  42  
SLO  C20  H20   SING  N  N  43  
SLO  C20  H20A  SING  N  N  44  
SLO  C20  H20B  SING  N  N  45  
#   #
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
SLO  SMILES            ACDLabs               12.01  "O=S(=O)(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C"  
SLO  SMILES_CANONICAL  CACTVS                3.370  "CC\1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c3ccc(cc3)[S](C)(=O)=O"  
SLO  SMILES            CACTVS                3.370  "CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)(=O)=O"  
SLO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)(=O)C)F)CC(=O)O"  
SLO  SMILES            "OpenEye OEToolkits"  1.7.2  "CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)(=O)C)F)CC(=O)O"  
SLO  InChI             InChI                 1.03   "InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-"  
SLO  InChIKey          InChI                 1.03   MVGSNCBCUWPVDA-MFOYZWKCSA-N  
#   #
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
SLO  "SYSTEMATIC NAME"  ACDLabs               12.01  "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid"  
SLO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic 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
SLO  "Create component"      2011-05-19  PDBJ  
SLO  "Modify aromatic_flag"  2011-06-04  RCSB  
SLO  "Modify descriptor"     2011-06-04  RCSB  
SLO  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SLO
_pdbx_chem_comp_synonyms.name        "sulindac sulfone"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
