data_SU4
#

_chem_comp.id                                   SU4
_chem_comp.name                                 "N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H21 N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        HYDROXYBENZENESULFONAMIDE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-06-06
_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                       347.429
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SU4
_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       2YLY
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
SU4  O3    O3    O  0  1  N  N  N  -59.344  -16.349  -32.561  -2.185   2.401   1.178  O3    SU4   1  
SU4  S     S     S  0  1  N  N  N  -60.307  -15.443  -32.012  -1.317   1.276   1.171  S     SU4   2  
SU4  O2    O2    O  0  1  N  N  N  -59.659  -14.708  -30.938  -0.696   0.766   2.342  O2    SU4   3  
SU4  C7    C7    C  0  1  Y  N  N  -61.457  -16.323  -31.287  -2.236  -0.057   0.474  C7    SU4   4  
SU4  C12   C12   C  0  1  Y  N  N  -61.113  -17.422  -30.462  -1.947  -1.359   0.839  C12   SU4   5  
SU4  C11   C11   C  0  1  Y  N  N  -62.118  -18.155  -29.852  -2.666  -2.405   0.294  C11   SU4   6  
SU4  C10   C10   C  0  1  Y  N  N  -63.451  -17.794  -30.040  -3.677  -2.149  -0.620  C10   SU4   7  
SU4  O4    O4    O  0  1  N  N  N  -64.419  -18.490  -29.444  -4.386  -3.177  -1.157  O4    SU4   8  
SU4  C9    C9    C  0  1  Y  N  N  -63.815  -16.717  -30.831  -3.965  -0.842  -0.985  C9    SU4   9  
SU4  C8    C8    C  0  1  Y  N  N  -62.821  -15.980  -31.459  -3.247   0.202  -0.433  C8    SU4  10  
SU4  N     N     N  0  1  N  N  N  -60.874  -14.503  -33.126  -0.095   1.635   0.112  N     SU4  11  
SU4  C4    C4    C  0  1  N  N  N  -61.218  -13.078  -32.737  -0.369   2.455  -1.071  C4    SU4  12  
SU4  C6    C6    C  0  1  N  N  N  -61.311  -11.845  -33.658   0.270   3.844  -1.131  C6    SU4  13  
SU4  C5    C5    C  0  1  N  N  N  -62.553  -12.630  -33.323   0.794   2.722  -2.030  C5    SU4  14  
SU4  C3    C3    C  0  1  N  N  N  -61.125  -15.018  -34.527   1.259   1.134   0.359  C3    SU4  15  
SU4  C2    C2    C  0  1  N  N  R  -59.922  -15.143  -35.515   1.392  -0.279  -0.214  C2    SU4  16  
SU4  C1    C1    C  0  1  N  N  N  -60.271  -15.704  -36.903   0.986  -0.270  -1.690  C1    SU4  17  
SU4  O1    O1    O  0  1  N  N  N  -58.941  -16.090  -35.087   0.539  -1.168   0.509  O1    SU4  18  
SU4  C13   C13   C  0  1  Y  N  N  -59.330  -13.769  -35.605   2.821  -0.739  -0.089  C13   SU4  19  
SU4  C18   C18   C  0  1  Y  N  N  -58.269  -13.421  -34.763   3.103  -2.084   0.065  C18   SU4  20  
SU4  C17   C17   C  0  1  Y  N  N  -57.759  -12.142  -34.806   4.414  -2.506   0.181  C17   SU4  21  
SU4  C16   C16   C  0  1  Y  N  N  -58.246  -11.174  -35.693   5.443  -1.584   0.142  C16   SU4  22  
SU4  C15   C15   C  0  1  Y  N  N  -59.313  -11.511  -36.531   5.161  -0.240  -0.013  C15   SU4  23  
SU4  C14   C14   C  0  1  Y  N  N  -59.863  -12.803  -36.475   3.851   0.182  -0.133  C14   SU4  24  
SU4  H12   H12   H  0  1  N  N  N  -60.077  -17.686  -30.310  -1.160  -1.558   1.551  H12   SU4  25  
SU4  H8    H8    H  0  1  N  N  N  -63.089  -15.140  -32.083  -3.473   1.220  -0.713  H8    SU4  26  
SU4  H11   H11   H  0  1  N  N  N  -61.869  -19.004  -29.232  -2.440  -3.422   0.579  H11   SU4  27  
SU4  H4    H4    H  0  1  N  N  N  -65.263  -18.119  -29.672  -5.174  -3.418  -0.652  H4    SU4  28  
SU4  H9    H9    H  0  1  N  N  N  -64.855  -16.455  -30.957  -4.751  -0.640  -1.696  H9    SU4  29  
SU4  HA    HA    H  0  1  N  N  N  -60.675  -13.196  -31.788  -1.362   2.339  -1.504  HA    SU4  30  
SU4  H31C  H31C  H  0  0  N  N  N  -61.542  -16.030  -34.416   1.983   1.791  -0.123  H31C  SU4  31  
SU4  H32C  H32C  H  0  0  N  N  N  -61.837  -14.320  -34.992   1.447   1.110   1.432  H32C  SU4  32  
SU4  H61C  H61C  H  0  0  N  N  N  -61.055  -10.791  -33.477  -0.303   4.641  -1.604  H61C  SU4  33  
SU4  H62C  H62C  H  0  0  N  N  N  -60.833  -11.632  -34.626   0.893   4.148  -0.290  H62C  SU4  34  
SU4  H51C  H51C  H  0  0  N  N  N  -63.256  -13.163  -33.980   1.762   2.288  -1.780  H51C  SU4  35  
SU4  H52C  H52C  H  0  0  N  N  N  -63.480  -12.314  -32.821   0.565   2.781  -3.094  H52C  SU4  36  
SU4  H11C  H11C  H  0  0  N  N  N  -59.361  -15.752  -37.519   1.715   0.303  -2.264  H11C  SU4  37  
SU4  H12C  H12C  H  0  0  N  N  N  -60.694  -16.714  -36.795   0.954  -1.294  -2.063  H12C  SU4  38  
SU4  H13C  H13C  H  0  0  N  N  N  -61.008  -15.048  -37.389   0.002   0.186  -1.794  H13C  SU4  39  
SU4  H1    H1    H  0  1  N  N  N  -59.029  -16.238  -34.153   0.687  -1.165   1.464  H1    SU4  40  
SU4  H18   H18   H  0  1  N  N  N  -57.852  -14.150  -34.084   2.299  -2.804   0.096  H18   SU4  41  
SU4  H14   H14   H  0  1  N  N  N  -60.702  -13.055  -37.106   3.631   1.232  -0.258  H14   SU4  42  
SU4  H17   H17   H  0  1  N  N  N  -56.957  -11.877  -34.133   4.634  -3.557   0.302  H17   SU4  43  
SU4  H16   H16   H  0  1  N  N  N  -57.807  -10.188  -35.729   6.468  -1.914   0.233  H16   SU4  44  
SU4  H15   H15   H  0  1  N  N  N  -59.713  -10.781  -37.219   5.966   0.480  -0.044  H15   SU4  45  
#   #
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
SU4  O3   S     DOUB  N  N   1  
SU4  S    O2    DOUB  N  N   2  
SU4  S    C7    SING  N  N   3  
SU4  S    N     SING  N  N   4  
SU4  C7   C12   SING  Y  N   5  
SU4  C7   C8    DOUB  Y  N   6  
SU4  C12  C11   DOUB  Y  N   7  
SU4  C11  C10   SING  Y  N   8  
SU4  C10  O4    SING  N  N   9  
SU4  C10  C9    DOUB  Y  N  10  
SU4  C9   C8    SING  Y  N  11  
SU4  N    C4    SING  N  N  12  
SU4  N    C3    SING  N  N  13  
SU4  C4   C6    SING  N  N  14  
SU4  C4   C5    SING  N  N  15  
SU4  C6   C5    SING  N  N  16  
SU4  C3   C2    SING  N  N  17  
SU4  C2   C1    SING  N  N  18  
SU4  C2   O1    SING  N  N  19  
SU4  C2   C13   SING  N  N  20  
SU4  C13  C18   SING  Y  N  21  
SU4  C13  C14   DOUB  Y  N  22  
SU4  C18  C17   DOUB  Y  N  23  
SU4  C17  C16   SING  Y  N  24  
SU4  C16  C15   DOUB  Y  N  25  
SU4  C15  C14   SING  Y  N  26  
SU4  C12  H12   SING  N  N  27  
SU4  C8   H8    SING  N  N  28  
SU4  C11  H11   SING  N  N  29  
SU4  O4   H4    SING  N  N  30  
SU4  C9   H9    SING  N  N  31  
SU4  C4   HA    SING  N  N  32  
SU4  C3   H31C  SING  N  N  33  
SU4  C3   H32C  SING  N  N  34  
SU4  C6   H61C  SING  N  N  35  
SU4  C6   H62C  SING  N  N  36  
SU4  C5   H51C  SING  N  N  37  
SU4  C5   H52C  SING  N  N  38  
SU4  C1   H11C  SING  N  N  39  
SU4  C1   H12C  SING  N  N  40  
SU4  C1   H13C  SING  N  N  41  
SU4  O1   H1    SING  N  N  42  
SU4  C18  H18   SING  N  N  43  
SU4  C14  H14   SING  N  N  44  
SU4  C17  H17   SING  N  N  45  
SU4  C16  H16   SING  N  N  46  
SU4  C15  H15   SING  N  N  47  
#   #
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
SU4  SMILES            ACDLabs               12.01  "O=S(=O)(N(CC(O)(c1ccccc1)C)C2CC2)c3ccc(O)cc3"  
SU4  InChI             InChI                 1.03   "InChI=1S/C18H21NO4S/c1-18(21,14-5-3-2-4-6-14)13-19(15-7-8-15)24(22,23)17-11-9-16(20)10-12-17/h2-6,9-12,15,20-21H,7-8,13H2,1H3/t18-/m0/s1"  
SU4  InChIKey          InChI                 1.03   GYHSDCAQMDKVKI-SFHVURJKSA-N  
SU4  SMILES_CANONICAL  CACTVS                3.370  "C[C@](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3"  
SU4  SMILES            CACTVS                3.370  "C[C](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3"  
SU4  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "C[C@](CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3ccccc3)O"  
SU4  SMILES            "OpenEye OEToolkits"  1.7.2  "CC(CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3ccccc3)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
SU4  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-cyclopropyl-4-hydroxy-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide"  
SU4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SU4  "Create component"    2011-06-06  EBI   
SU4  "Other modification"  2014-04-29  EBI   
SU4  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SU4
_pdbx_chem_comp_synonyms.name        HYDROXYBENZENESULFONAMIDE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
