data_WCY
#

_chem_comp.id                                   WCY
_chem_comp.name                                 "N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H16 F6 N4 O S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-14
_chem_comp.pdbx_modified_date                   2021-03-12
_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                       518.498
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WCY
_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       7KDP
_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
WCY  C33  C1   C  0  1  Y  N  N  204.893  207.827  252.849  10.147   0.168  -0.912  C33  WCY   1  
WCY  C4   C2   C  0  1  Y  N  N  191.659  211.486  257.015  -4.331  -1.450   0.368  C4   WCY   2  
WCY  C7   C3   C  0  1  Y  N  N  192.851  210.454  259.289  -5.573   0.951  -0.209  C7   WCY   3  
WCY  C6   C4   C  0  1  Y  N  N  191.606  209.981  258.895  -6.210  -0.242  -0.492  C6   WCY   4  
WCY  C9   C5   C  0  1  N  N  N  193.516  209.887  260.502  -6.249   2.261  -0.525  C9   WCY   5  
WCY  C13  C6   C  0  1  N  N  N  189.676  209.998  257.311  -6.285  -2.744  -0.511  C13  WCY   6  
WCY  C21  C7   C  0  1  Y  N  N  197.390  210.781  254.234   1.982   1.475  -0.012  C21  WCY   7  
WCY  C8   C8   C  0  1  Y  N  N  193.489  211.441  258.548  -4.314   0.944   0.362  C8   WCY   8  
WCY  C18  C9   C  0  1  N  N  N  195.652  211.910  255.659  -0.158   0.676   0.659  C18  WCY   9  
WCY  C26  C10  C  0  1  Y  N  N  198.586  211.318  254.690   2.505   0.244  -0.387  C26  WCY  10  
WCY  C1   C11  C  0  1  N  N  N  192.647  214.014  255.951  -2.441  -0.009   2.776  C1   WCY  11  
WCY  C2   C12  C  0  1  N  N  S  193.617  213.017  256.574  -2.320  -0.265   1.273  C2   WCY  12  
WCY  C22  C13  C  0  1  Y  N  N  197.413  209.622  253.471   2.833   2.540   0.250  C22  WCY  13  
WCY  C23  C14  C  0  1  Y  N  N  198.614  209.010  253.167   4.199   2.375   0.142  C23  WCY  14  
WCY  C24  C15  C  0  1  Y  N  N  199.811  209.546  253.624   4.723   1.143  -0.228  C24  WCY  15  
WCY  C25  C16  C  0  1  Y  N  N  199.787  210.703  254.390   3.871   0.079  -0.495  C25  WCY  16  
WCY  C28  C17  C  0  1  N  N  N  201.334  207.846  252.604   6.671  -0.207  -0.022  C28  WCY  17  
WCY  C3   C18  C  0  1  Y  N  N  192.904  211.965  257.402  -3.693  -0.257   0.650  C3   WCY  18  
WCY  C30  C19  C  0  1  Y  N  N  202.775  207.517  252.503   8.110  -0.423  -0.253  C30  WCY  19  
WCY  C31  C20  C  0  1  Y  N  N  203.255  206.442  251.827   8.737  -1.587   0.031  C31  WCY  20  
WCY  C5   C21  C  0  1  Y  N  N  191.011  210.502  257.752  -5.589  -1.443  -0.203  C5   WCY  21  
WCY  F10  F1   F  0  1  N  N  N  192.692  209.153  261.242  -7.503   2.012  -1.094  F10  WCY  22  
WCY  F11  F2   F  0  1  N  N  N  194.540  209.097  260.201  -6.409   2.998   0.653  F11  WCY  23  
WCY  F12  F3   F  0  1  N  N  N  194.000  210.826  261.308  -5.464   2.986  -1.426  F12  WCY  24  
WCY  F14  F4   F  0  1  N  N  N  188.809  209.898  258.314  -7.045  -3.139   0.595  F14  WCY  25  
WCY  F15  F5   F  0  1  N  N  N  189.104  210.785  256.406  -7.124  -2.573  -1.617  F15  WCY  26  
WCY  F16  F6   F  0  1  N  N  N  189.742  208.792  256.758  -5.331  -3.726  -0.796  F16  WCY  27  
WCY  N17  N1   N  0  1  N  N  N  194.419  212.404  255.513  -1.501   0.786   0.663  N17  WCY  28  
WCY  N20  N2   N  0  1  N  N  N  196.149  211.398  254.516   0.595   1.642   0.098  N20  WCY  29  
WCY  N27  N3   N  0  1  N  N  N  201.067  208.960  253.333   6.109   0.976  -0.338  N27  WCY  30  
WCY  N34  N4   N  0  1  Y  N  N  203.725  208.325  253.103   8.914   0.509  -0.771  N34  WCY  31  
WCY  O29  O1   O  0  1  N  N  N  200.483  207.149  252.059   5.991  -1.097   0.453  O29  WCY  32  
WCY  S19  S1   S  0  1  N  N  N  196.483  211.944  257.117   0.591  -0.692   1.365  S19  WCY  33  
WCY  S32  S2   S  0  1  Y  N  N  204.950  206.400  251.912  10.390  -1.436  -0.379  S32  WCY  34  
WCY  H1   H1   H  0  1  N  N  N  205.795  208.295  253.215  10.919   0.806  -1.315  H1   WCY  35  
WCY  H2   H2   H  0  1  N  N  N  191.188  211.884  256.129  -3.844  -2.388   0.590  H2   WCY  36  
WCY  H3   H3   H  0  1  N  N  N  191.106  209.216  259.471  -7.193  -0.236  -0.940  H3   WCY  37  
WCY  H4   H4   H  0  1  N  N  N  194.454  211.806  258.868  -3.815   1.877   0.582  H4   WCY  38  
WCY  H5   H5   H  0  1  N  N  N  198.578  212.221  255.282   1.843  -0.583  -0.594  H5   WCY  39  
WCY  H6   H6   H  0  1  N  N  N  192.040  214.479  256.742  -1.448  -0.015   3.227  H6   WCY  40  
WCY  H7   H7   H  0  1  N  N  N  193.213  214.792  255.418  -2.910   0.960   2.944  H7   WCY  41  
WCY  H8   H8   H  0  1  N  N  N  191.987  213.490  255.243  -3.050  -0.791   3.230  H8   WCY  42  
WCY  H9   H9   H  0  1  N  N  N  194.289  213.575  257.243  -1.851  -1.234   1.105  H9   WCY  43  
WCY  H10  H10  H  0  1  N  N  N  196.487  209.196  253.113   2.426   3.499   0.537  H10  WCY  44  
WCY  H11  H11  H  0  1  N  N  N  198.622  208.110  252.571   4.861   3.204   0.345  H11  WCY  45  
WCY  H12  H12  H  0  1  N  N  N  200.712  211.125  254.754   4.278  -0.879  -0.782  H12  WCY  46  
WCY  H13  H13  H  0  1  N  N  N  202.645  205.717  251.309   8.272  -2.466   0.451  H13  WCY  47  
WCY  H14  H14  H  0  1  N  N  N  194.009  212.351  254.602  -1.926   1.561   0.263  H14  WCY  48  
WCY  H15  H15  H  0  1  N  N  N  195.534  211.466  253.731   0.178   2.454  -0.230  H15  WCY  49  
WCY  H16  H16  H  0  1  N  N  N  201.863  209.429  253.715   6.663   1.712  -0.640  H16  WCY  50  
#   #
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
WCY  C31  S32  SING  Y  N   1  
WCY  C31  C30  DOUB  Y  N   2  
WCY  S32  C33  SING  Y  N   3  
WCY  O29  C28  DOUB  N  N   4  
WCY  C30  C28  SING  N  N   5  
WCY  C30  N34  SING  Y  N   6  
WCY  C28  N27  SING  N  N   7  
WCY  C33  N34  DOUB  Y  N   8  
WCY  C23  C22  DOUB  Y  N   9  
WCY  C23  C24  SING  Y  N  10  
WCY  N27  C24  SING  N  N  11  
WCY  C22  C21  SING  Y  N  12  
WCY  C24  C25  DOUB  Y  N  13  
WCY  C21  N20  SING  N  N  14  
WCY  C21  C26  DOUB  Y  N  15  
WCY  C25  C26  SING  Y  N  16  
WCY  N20  C18  SING  N  N  17  
WCY  N17  C18  SING  N  N  18  
WCY  N17  C2   SING  N  N  19  
WCY  C18  S19  DOUB  N  N  20  
WCY  C1   C2   SING  N  N  21  
WCY  F15  C13  SING  N  N  22  
WCY  C2   C3   SING  N  N  23  
WCY  F16  C13  SING  N  N  24  
WCY  C4   C3   DOUB  Y  N  25  
WCY  C4   C5   SING  Y  N  26  
WCY  C13  C5   SING  N  N  27  
WCY  C13  F14  SING  N  N  28  
WCY  C3   C8   SING  Y  N  29  
WCY  C5   C6   DOUB  Y  N  30  
WCY  C8   C7   DOUB  Y  N  31  
WCY  C6   C7   SING  Y  N  32  
WCY  C7   C9   SING  N  N  33  
WCY  F11  C9   SING  N  N  34  
WCY  C9   F10  SING  N  N  35  
WCY  C9   F12  SING  N  N  36  
WCY  C33  H1   SING  N  N  37  
WCY  C4   H2   SING  N  N  38  
WCY  C6   H3   SING  N  N  39  
WCY  C8   H4   SING  N  N  40  
WCY  C26  H5   SING  N  N  41  
WCY  C1   H6   SING  N  N  42  
WCY  C1   H7   SING  N  N  43  
WCY  C1   H8   SING  N  N  44  
WCY  C2   H9   SING  N  N  45  
WCY  C22  H10  SING  N  N  46  
WCY  C23  H11  SING  N  N  47  
WCY  C25  H12  SING  N  N  48  
WCY  C31  H13  SING  N  N  49  
WCY  N17  H14  SING  N  N  50  
WCY  N20  H15  SING  N  N  51  
WCY  N27  H16  SING  N  N  52  
#   #
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
WCY  SMILES            ACDLabs               12.01  "c3nc(C(Nc2ccc(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)F)cc2)=O)cs3"  
WCY  InChI             InChI                 1.03   "InChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m0/s1"  
WCY  InChIKey          InChI                 1.03   NKTPIWMJHDVAPY-NSHDSACASA-N  
WCY  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F"  
WCY  SMILES            CACTVS                3.385  "C[CH](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F"  
WCY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3"  
WCY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3"  
#   #
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
WCY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide"  
WCY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-[[(1~{S})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WCY  "Create component"  2020-10-14  RCSB  
WCY  "Initial release"   2021-03-17  RCSB  
##
