data_J92
#

_chem_comp.id                                   J92
_chem_comp.name                                 "methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H25 Cl N2 O5 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-12
_chem_comp.pdbx_modified_date                   2020-02-21
_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                       448.985
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J92
_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       6QN2
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
J92  O29  O1   O   0  1  N  N  N  18.137  28.910  -4.658   -7.138  -0.243   0.205  O29  J92   1  
J92  C28  C1   C   0  1  N  N  N  19.240  28.513  -5.018   -7.157   0.962   0.117  C28  J92   2  
J92  O30  O2   O   0  1  N  N  N  19.823  29.034  -6.261   -8.328   1.618   0.127  O30  J92   3  
J92  C31  C2   C   0  1  N  N  N  19.096  29.990  -7.075   -9.532   0.814   0.247  C31  J92   4  
J92  C27  C3   C   0  1  N  N  N  19.970  27.491  -4.166   -5.865   1.730   0.002  C27  J92   5  
J92  C26  C4   C   0  1  N  N  N  19.175  27.103  -2.897   -4.688   0.753   0.021  C26  J92   6  
J92  C25  C5   C   0  1  N  N  N  19.271  25.598  -2.662   -3.376   1.533  -0.096  C25  J92   7  
J92  N23  N1   N   0  1  N  N  N  18.793  25.153  -1.360   -2.249   0.597  -0.078  N23  J92   8  
J92  C21  C6   C   0  1  N  N  N  17.538  24.762  -1.150   -0.987   1.061  -0.169  C21  J92   9  
J92  O22  O3   O   0  1  N  N  N  16.655  24.818  -2.000   -0.784   2.256  -0.266  O22  J92  10  
J92  C11  C7   C   0  1  Y  N  N  17.202  24.179   0.183    0.147   0.120  -0.152  C11  J92  11  
J92  C12  C8   C   0  1  Y  N  N  17.789  22.952   0.537   -0.082  -1.254  -0.040  C12  J92  12  
J92  C7   C9   C   0  1  Y  N  N  17.514  22.352   1.764    0.982  -2.129  -0.025  C7   J92  13  
J92  S4   S1   S   0  1  N  N  N  18.078  20.874   2.203    0.690  -3.861   0.115  S4   J92  14  
J92  O5   O4   O   0  1  N  N  N  18.843  20.844   3.433    1.559  -4.333   1.136  O5   J92  15  
J92  O6   O5   O   0  1  N  N  N  16.989  19.963   2.280   -0.720  -4.028   0.157  O6   J92  16  
J92  N1   N2   N   0  1  N  N  N  19.078  20.236   1.074    1.202  -4.560  -1.296  N1   J92  17  
J92  C10  C10  C   0  1  Y  N  N  16.276  24.916   1.110    1.464   0.599  -0.252  C10  J92  18  
J92  C9   C11  C   0  1  Y  N  N  16.009  24.326   2.314    2.524  -0.299  -0.235  C9   J92  19  
J92  C8   C12  C   0  1  Y  N  N  16.575  23.092   2.636    2.282  -1.653  -0.119  C8   J92  20  
J92  CL1  CL1  CL  0  0  N  N  N  16.163  22.364   4.214    3.612  -2.769  -0.097  CL1  J92  21  
J92  S14  S2   S   0  1  N  N  N  15.523  26.410   0.730    1.769   2.328  -0.400  S14  J92  22  
J92  C15  C13  C   0  1  N  N  N  16.085  27.718   1.802    3.578   2.432  -0.310  C15  J92  23  
J92  C20  C14  C   0  1  N  N  N  17.541  28.113   1.470    4.027   3.846  -0.684  C20  J92  24  
J92  C19  C15  C   0  1  N  N  N  17.762  29.634   1.543    5.552   3.934  -0.608  C19  J92  25  
J92  C18  C16  C   0  1  N  N  N  17.084  30.239   2.784    6.011   3.613   0.816  C18  J92  26  
J92  C17  C17  C   0  1  N  N  N  15.574  30.006   2.750    5.563   2.198   1.189  C17  J92  27  
J92  C16  C18  C   0  1  N  N  N  15.147  28.947   1.717    4.037   2.110   1.113  C16  J92  28  
J92  H1   H1   H   0  1  N  N  N  19.698  30.255  -7.957   -9.591   0.122  -0.593  H1   J92  29  
J92  H2   H2   H   0  1  N  N  N  18.145  29.545  -7.401   -9.502   0.252   1.180  H2   J92  30  
J92  H3   H3   H   0  1  N  N  N  18.893  30.895  -6.484  -10.406   1.466   0.243  H3   J92  31  
J92  H4   H4   H   0  1  N  N  N  20.138  26.586  -4.768   -5.857   2.291  -0.933  H4   J92  32  
J92  H5   H5   H   0  1  N  N  N  20.939  27.913  -3.860   -5.777   2.421   0.841  H5   J92  33  
J92  H6   H6   H   0  1  N  N  N  19.592  27.635  -2.029   -4.695   0.193   0.956  H6   J92  34  
J92  H7   H7   H   0  1  N  N  N  18.120  27.385  -3.028   -4.776   0.062  -0.818  H7   J92  35  
J92  H8   H8   H   0  1  N  N  N  18.676  25.092  -3.437   -3.369   2.093  -1.031  H8   J92  36  
J92  H9   H9   H   0  1  N  N  N  20.326  25.303  -2.759   -3.288   2.223   0.743  H9   J92  37  
J92  H10  H10  H   0  1  N  N  N  19.434  25.141  -0.592   -2.411  -0.356  -0.001  H10  J92  38  
J92  H11  H11  H   0  1  N  N  N  18.464  22.467  -0.153   -1.092  -1.630   0.034  H11  J92  39  
J92  H12  H12  H   0  1  N  N  N  19.398  19.339   1.380    1.579  -4.010  -2.001  H12  J92  40  
J92  H13  H13  H   0  1  N  N  N  18.585  20.137   0.210    1.126  -5.519  -1.418  H13  J92  41  
J92  H14  H14  H   0  1  N  N  N  15.356  24.818   3.020    3.539   0.063  -0.312  H14  J92  42  
J92  H15  H15  H   0  1  N  N  N  16.050  27.315   2.825    4.018   1.716  -1.004  H15  J92  43  
J92  H16  H16  H   0  1  N  N  N  17.778  27.769   0.452    3.700   4.075  -1.698  H16  J92  44  
J92  H17  H17  H   0  1  N  N  N  18.214  27.622   2.189    3.586   4.562   0.010  H17  J92  45  
J92  H18  H18  H   0  1  N  N  N  18.842  29.837   1.590    5.992   3.218  -1.302  H18  J92  46  
J92  H19  H19  H   0  1  N  N  N  17.340  30.101   0.641    5.872   4.942  -0.874  H19  J92  47  
J92  H20  H20  H   0  1  N  N  N  17.501  29.769   3.687    7.098   3.675   0.870  H20  J92  48  
J92  H21  H21  H   0  1  N  N  N  17.281  31.321   2.810    5.571   4.328   1.510  H21  J92  49  
J92  H22  H22  H   0  1  N  N  N  15.079  30.956   2.501    6.003   1.482   0.495  H22  J92  50  
J92  H23  H23  H   0  1  N  N  N  15.249  29.673   3.747    5.890   1.969   2.204  H23  J92  51  
J92  H24  H24  H   0  1  N  N  N  15.203  29.379   0.707    3.597   2.826   1.808  H24  J92  52  
J92  H25  H25  H   0  1  N  N  N  14.114  28.632   1.924    3.717   1.103   1.379  H25  J92  53  
#   #
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
J92  C31  O30  SING  N  N   1  
J92  O30  C28  SING  N  N   2  
J92  C28  O29  DOUB  N  N   3  
J92  C28  C27  SING  N  N   4  
J92  C27  C26  SING  N  N   5  
J92  C26  C25  SING  N  N   6  
J92  C25  N23  SING  N  N   7  
J92  O22  C21  DOUB  N  N   8  
J92  N23  C21  SING  N  N   9  
J92  C21  C11  SING  N  N  10  
J92  C11  C12  DOUB  Y  N  11  
J92  C11  C10  SING  Y  N  12  
J92  C12  C7   SING  Y  N  13  
J92  S14  C10  SING  N  N  14  
J92  S14  C15  SING  N  N  15  
J92  N1   S4   SING  N  N  16  
J92  C10  C9   DOUB  Y  N  17  
J92  C20  C19  SING  N  N  18  
J92  C20  C15  SING  N  N  19  
J92  C19  C18  SING  N  N  20  
J92  C16  C15  SING  N  N  21  
J92  C16  C17  SING  N  N  22  
J92  C7   S4   SING  N  N  23  
J92  C7   C8   DOUB  Y  N  24  
J92  S4   O6   DOUB  N  N  25  
J92  S4   O5   DOUB  N  N  26  
J92  C9   C8   SING  Y  N  27  
J92  C8   CL1  SING  N  N  28  
J92  C17  C18  SING  N  N  29  
J92  C31  H1   SING  N  N  30  
J92  C31  H2   SING  N  N  31  
J92  C31  H3   SING  N  N  32  
J92  C27  H4   SING  N  N  33  
J92  C27  H5   SING  N  N  34  
J92  C26  H6   SING  N  N  35  
J92  C26  H7   SING  N  N  36  
J92  C25  H8   SING  N  N  37  
J92  C25  H9   SING  N  N  38  
J92  N23  H10  SING  N  N  39  
J92  C12  H11  SING  N  N  40  
J92  N1   H12  SING  N  N  41  
J92  N1   H13  SING  N  N  42  
J92  C9   H14  SING  N  N  43  
J92  C15  H15  SING  N  N  44  
J92  C20  H16  SING  N  N  45  
J92  C20  H17  SING  N  N  46  
J92  C19  H18  SING  N  N  47  
J92  C19  H19  SING  N  N  48  
J92  C18  H20  SING  N  N  49  
J92  C18  H21  SING  N  N  50  
J92  C17  H22  SING  N  N  51  
J92  C17  H23  SING  N  N  52  
J92  C16  H24  SING  N  N  53  
J92  C16  H25  SING  N  N  54  
#   #
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
J92  InChI             InChI                 1.03   "InChI=1S/C18H25ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h10-12H,2-9H2,1H3,(H,21,23)(H2,20,24,25)"  
J92  InChIKey          InChI                 1.03   AUBRGAXHAIBSRT-UHFFFAOYSA-N  
J92  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O"  
J92  SMILES            CACTVS                3.385  "COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O"  
J92  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N"  
J92  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          J92
_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       "methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J92  "Create component"  2019-02-12  RCSB  
J92  "Initial release"   2020-02-26  RCSB  
##
