data_KHS
#

_chem_comp.id                                   KHS
_chem_comp.name                                 "N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H18 Cl F3 N2 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-07
_chem_comp.pdbx_modified_date                   2019-11-08
_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                       466.925
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KHS
_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       6NB1
_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
KHS  CLB  CL1  CL  0  0  N  N  N  176.588  67.729  20.280   8.474   1.113  -0.046  CLBC  KHS   1  
KHS  CBB  C1   C   0  1  Y  N  N  177.489  69.160  19.961   7.844  -0.504  -0.013  CBB   KHS   2  
KHS  CBA  C2   C   0  1  Y  N  N  178.863  69.121  20.152   8.707  -1.584  -0.001  CBA   KHS   3  
KHS  CAW  C3   C   0  1  Y  N  N  179.633  70.249  19.905   8.205  -2.872   0.026  CAW   KHS   4  
KHS  CAX  C4   C   0  1  Y  N  N  179.026  71.421  19.467   6.838  -3.086   0.040  CAX   KHS   5  
KHS  CAY  C5   C   0  1  Y  N  N  177.652  71.465  19.272   5.970  -2.012   0.028  CAY   KHS   6  
KHS  CAZ  C6   C   0  1  Y  N  N  176.874  70.339  19.524   6.469  -0.716   0.007  CAZ   KHS   7  
KHS  SAV  S1   S   0  1  N  N  N  175.122  70.421  19.248   5.365   0.657  -0.009  SAV   KHS   8  
KHS  CAU  C7   C   0  1  N  N  N  174.883  72.190  18.833   3.732  -0.134   0.008  CAU   KHS   9  
KHS  CAT  C8   C   0  1  N  N  N  174.590  72.994  20.093   2.644   0.942  -0.004  CAT   KHS  10  
KHS  NAS  N1   N   0  1  N  N  N  174.138  74.370  19.826   1.326   0.304   0.010  NAS   KHS  11  
KHS  CAQ  C9   C   0  1  N  N  N  173.011  74.698  19.168   0.210   1.061   0.003  CAQ   KHS  12  
KHS  OAR  O1   O   0  1  N  N  N  172.214  73.895  18.681   0.299   2.270  -0.015  OAR   KHS  13  
KHS  CAO  C10  C   0  1  N  N  N  172.760  76.205  19.093  -1.146   0.404   0.017  CAO   KHS  14  
KHS  CAP  C11  C   0  1  N  N  N  173.989  76.943  19.623  -1.295  -0.485  -1.218  CAP   KHS  15  
KHS  CAN  C12  C   0  1  N  N  N  171.543  76.543  19.953  -1.286  -0.449   1.280  CAN   KHS  16  
KHS  SAL  S2   S   0  1  N  N  N  172.426  76.780  17.263  -2.435   1.680   0.003  SAL   KHS  17  
KHS  OAM  O2   O   0  1  N  N  N  171.130  76.155  16.738  -2.441   2.397   1.230  OAM   KHS  18  
KHS  OAK  O3   O   0  1  N  N  N  173.603  76.343  16.392  -2.449   2.361  -1.244  OAK   KHS  19  
KHS  CAJ  C13  C   0  1  Y  N  N  172.309  78.508  17.207  -3.948   0.776   0.022  CAJ   KHS  20  
KHS  NAI  N2   N   0  1  Y  N  N  173.339  79.204  16.701  -4.509   0.421  -1.118  NAI   KHS  21  
KHS  CAE  C14  C   0  1  Y  N  N  173.294  80.597  16.637  -5.640  -0.256  -1.152  CAE   KHS  22  
KHS  CAF  C15  C   0  1  Y  N  N  172.169  81.253  17.108  -6.283  -0.619   0.016  CAF   KHS  23  
KHS  CAC  C16  C   0  1  N  N  N  172.116  82.627  17.047  -7.575  -1.392  -0.032  CAC   KHS  24  
KHS  FAA  F1   F   0  1  N  N  N  172.906  83.050  16.086  -8.585  -0.654   0.594  FAA   KHS  25  
KHS  FAD  F2   F   0  1  N  N  N  172.507  83.140  18.215  -7.928  -1.628  -1.365  FAD   KHS  26  
KHS  FAB  F3   F   0  1  N  N  N  170.938  82.966  16.800  -7.412  -2.614   0.630  FAB   KHS  27  
KHS  CAG  C17  C   0  1  Y  N  N  171.099  80.538  17.635  -5.723  -0.262   1.234  CAG   KHS  28  
KHS  CAH  C18  C   0  1  Y  N  N  171.172  79.153  17.686  -4.530   0.444   1.230  CAH   KHS  29  
KHS  H1   H1   H   0  1  N  N  N  179.334  68.211  20.494   9.774  -1.421  -0.013  H1    KHS  30  
KHS  H2   H2   H   0  1  N  N  N  180.702  70.217  20.053   8.882  -3.714   0.036  H2    KHS  31  
KHS  H3   H3   H   0  1  N  N  N  179.625  72.300  19.278   6.450  -4.093   0.061  H3    KHS  32  
KHS  H4   H4   H   0  1  N  N  N  177.186  72.375  18.924   4.903  -2.180   0.038  H4    KHS  33  
KHS  H5   H5   H   0  1  N  N  N  175.797  72.578  18.359   3.625  -0.767  -0.872  H5    KHS  34  
KHS  H6   H6   H   0  1  N  N  N  174.038  72.288  18.135   3.632  -0.741   0.907  H6    KHS  35  
KHS  H7   H7   H   0  1  N  N  N  173.804  72.475  20.661   2.750   1.576   0.877  H7    KHS  36  
KHS  H8   H8   H   0  1  N  N  N  175.509  73.041  20.696   2.744   1.550  -0.903  H8    KHS  37  
KHS  H9   H9   H   0  1  N  N  N  174.712  75.118  20.159   1.255  -0.663   0.024  H9    KHS  38  
KHS  H10  H10  H   0  1  N  N  N  174.189  76.627  20.657  -0.520  -1.252  -1.210  H10   KHS  39  
KHS  H11  H11  H   0  1  N  N  N  174.859  76.706  18.993  -2.276  -0.960  -1.208  H11   KHS  40  
KHS  H12  H12  H   0  1  N  N  N  173.804  78.027  19.600  -1.195   0.122  -2.118  H12   KHS  41  
KHS  H13  H13  H   0  1  N  N  N  171.725  76.221  20.989  -1.180   0.185   2.160  H13   KHS  42  
KHS  H14  H14  H   0  1  N  N  N  171.370  77.629  19.932  -2.267  -0.924   1.290  H14   KHS  43  
KHS  H15  H15  H   0  1  N  N  N  170.658  76.023  19.557  -0.511  -1.215   1.288  H15   KHS  44  
KHS  H16  H16  H   0  1  N  N  N  174.123  81.155  16.227  -6.069  -0.529  -2.105  H16   KHS  45  
KHS  H17  H17  H   0  1  N  N  N  170.223  81.054  18.000  -6.203  -0.532   2.163  H17   KHS  46  
KHS  H18  H18  H   0  1  N  N  N  170.353  78.580  18.094  -4.063   0.734   2.160  H18   KHS  47  
#   #
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
KHS  FAA  CAC  SING  N  N   1  
KHS  OAK  SAL  DOUB  N  N   2  
KHS  CAE  NAI  DOUB  Y  N   3  
KHS  CAE  CAF  SING  Y  N   4  
KHS  NAI  CAJ  SING  Y  N   5  
KHS  OAM  SAL  DOUB  N  N   6  
KHS  FAB  CAC  SING  N  N   7  
KHS  CAC  CAF  SING  N  N   8  
KHS  CAC  FAD  SING  N  N   9  
KHS  CAF  CAG  DOUB  Y  N  10  
KHS  CAJ  SAL  SING  N  N  11  
KHS  CAJ  CAH  DOUB  Y  N  12  
KHS  SAL  CAO  SING  N  N  13  
KHS  CAG  CAH  SING  Y  N  14  
KHS  OAR  CAQ  DOUB  N  N  15  
KHS  CAU  SAV  SING  N  N  16  
KHS  CAU  CAT  SING  N  N  17  
KHS  CAO  CAQ  SING  N  N  18  
KHS  CAO  CAP  SING  N  N  19  
KHS  CAO  CAN  SING  N  N  20  
KHS  CAQ  NAS  SING  N  N  21  
KHS  SAV  CAZ  SING  N  N  22  
KHS  CAY  CAX  DOUB  Y  N  23  
KHS  CAY  CAZ  SING  Y  N  24  
KHS  CAX  CAW  SING  Y  N  25  
KHS  CAZ  CBB  DOUB  Y  N  26  
KHS  NAS  CAT  SING  N  N  27  
KHS  CAW  CBA  DOUB  Y  N  28  
KHS  CBB  CBA  SING  Y  N  29  
KHS  CBB  CLB  SING  N  N  30  
KHS  CBA  H1   SING  N  N  31  
KHS  CAW  H2   SING  N  N  32  
KHS  CAX  H3   SING  N  N  33  
KHS  CAY  H4   SING  N  N  34  
KHS  CAU  H5   SING  N  N  35  
KHS  CAU  H6   SING  N  N  36  
KHS  CAT  H7   SING  N  N  37  
KHS  CAT  H8   SING  N  N  38  
KHS  NAS  H9   SING  N  N  39  
KHS  CAP  H10  SING  N  N  40  
KHS  CAP  H11  SING  N  N  41  
KHS  CAP  H12  SING  N  N  42  
KHS  CAN  H13  SING  N  N  43  
KHS  CAN  H14  SING  N  N  44  
KHS  CAN  H15  SING  N  N  45  
KHS  CAE  H16  SING  N  N  46  
KHS  CAG  H17  SING  N  N  47  
KHS  CAH  H18  SING  N  N  48  
#   #
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
KHS  SMILES            ACDLabs               12.01  "Clc1ccccc1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F)(F)F"  
KHS  InChI             InChI                 1.03   "InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25)"  
KHS  InChIKey          InChI                 1.03   OUZIIFOEMPAZKX-UHFFFAOYSA-N  
KHS  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2ccc(cn2)C(F)(F)F"  
KHS  SMILES            CACTVS                3.385  "CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2ccc(cn2)C(F)(F)F"  
KHS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c2ccc(cn2)C(F)(F)F"  
KHS  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c2ccc(cn2)C(F)(F)F"  
#   #
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
KHS  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide"  
KHS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[2-(2-chlorophenyl)sulfanylethyl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonyl-propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KHS  "Create component"  2018-12-07  RCSB  
KHS  "Initial release"   2019-11-13  RCSB  
##
