data_ZEP
#

_chem_comp.id                                   ZEP
_chem_comp.name                                 "N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H21 F N2 O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-15
_chem_comp.pdbx_modified_date                   2022-04-15
_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                       404.521
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZEP
_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       7MHD
_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
ZEP  C10  C1   C  0  1  Y  N  N   0.963  60.281  173.466   3.221  -0.860  -0.840  C10  ZEP   1  
ZEP  C11  C2   C  0  1  N  N  N   1.401  59.059  174.255   4.361  -0.217  -1.586  C11  ZEP   2  
ZEP  C12  C3   C  0  1  Y  N  N   0.509  57.884  173.890   5.127   0.685  -0.653  C12  ZEP   3  
ZEP  C13  C4   C  0  1  Y  N  N  -0.733  57.799  174.485   6.125   0.161   0.152  C13  ZEP   4  
ZEP  C15  C5   C  0  1  Y  N  N  -1.582  56.737  174.194   6.828   0.991   1.009  C15  ZEP   5  
ZEP  C16  C6   C  0  1  Y  N  N  -1.161  55.756  173.296   6.533   2.340   1.060  C16  ZEP   6  
ZEP  C17  C7   C  0  1  Y  N  N   0.096  55.838  172.706   5.537   2.862   0.256  C17  ZEP   7  
ZEP  O01  O1   O  0  1  N  N  N   1.271  63.508  165.066  -4.981   0.133   1.965  O01  ZEP   8  
ZEP  S02  S1   S  0  1  N  N  N   2.458  63.196  165.831  -4.520   0.774   0.783  S02  ZEP   9  
ZEP  C03  C8   C  0  1  Y  N  N   2.056  62.787  167.574  -2.859   0.237   0.543  C03  ZEP  10  
ZEP  C04  C9   C  0  1  Y  N  N   1.052  63.496  168.239  -1.985   1.012  -0.199  C04  ZEP  11  
ZEP  C05  C10  C  0  1  Y  N  N   0.736  63.185  169.557  -0.683   0.597  -0.390  C05  ZEP  12  
ZEP  C06  C11  C  0  1  Y  N  N   1.448  62.202  170.242  -0.249  -0.605   0.165  C06  ZEP  13  
ZEP  C07  C12  C  0  1  Y  N  N   1.031  61.784  171.655   1.150  -1.056  -0.038  C07  ZEP  14  
ZEP  C08  C13  C  0  1  Y  N  N   0.024  62.342  172.535   1.628  -2.212   0.466  C08  ZEP  15  
ZEP  S09  S2   S  0  1  Y  N  N  -0.158  61.426  173.870   3.320  -2.349  -0.006  S09  ZEP  16  
ZEP  F14  F1   F  0  1  N  N  N  -1.098  58.800  175.344   6.411  -1.158   0.101  F14  ZEP  17  
ZEP  C18  C14  C  0  1  Y  N  N   0.933  56.915  172.989   4.838   2.036  -0.604  C18  ZEP  18  
ZEP  N19  N1   N  0  1  Y  N  N   1.552  60.529  172.232   2.037  -0.363  -0.736  N19  ZEP  19  
ZEP  C20  C15  C  0  1  Y  N  N   2.434  61.465  169.571  -1.133  -1.382   0.910  C20  ZEP  20  
ZEP  C21  C16  C  0  1  Y  N  N   2.743  61.765  168.245  -2.432  -0.954   1.100  C21  ZEP  21  
ZEP  N22  N2   N  0  1  N  N  N   3.617  64.450  165.848  -5.419   0.159  -0.464  N22  ZEP  22  
ZEP  C23  C17  C  0  1  N  N  N   3.222  65.770  166.310  -6.054  -1.155  -0.331  C23  ZEP  23  
ZEP  C24  C18  C  0  1  N  N  N   2.556  66.574  165.188  -7.499  -0.978   0.140  C24  ZEP  24  
ZEP  C25  C19  C  0  1  N  N  N   5.023  64.065  165.796  -5.580   0.928  -1.700  C25  ZEP  25  
ZEP  C26  C20  C  0  1  N  N  N   5.408  63.448  164.444  -4.530   0.481  -2.719  C26  ZEP  26  
ZEP  O27  O2   O  0  1  N  N  N   2.911  62.012  165.104  -4.514   2.185   0.616  O27  ZEP  27  
ZEP  H1   H1   H  0  1  N  N  N   2.446  58.818  174.010   5.025  -0.990  -1.972  H1   ZEP  28  
ZEP  H2   H2   H  0  1  N  N  N   1.315  59.266  175.332   3.967   0.370  -2.416  H2   ZEP  29  
ZEP  H3   H3   H  0  1  N  N  N  -2.555  56.672  174.657   7.606   0.584   1.637  H3   ZEP  30  
ZEP  H4   H4   H  0  1  N  N  N  -1.814  54.929  173.058   7.081   2.987   1.729  H4   ZEP  31  
ZEP  H5   H5   H  0  1  N  N  N   0.424  55.065  172.027   5.310   3.917   0.294  H5   ZEP  32  
ZEP  H6   H6   H  0  1  N  N  N   0.521  64.286  167.729  -2.322   1.944  -0.628  H6   ZEP  33  
ZEP  H7   H7   H  0  1  N  N  N  -0.067  63.709  170.054  -0.002   1.203  -0.970  H7   ZEP  34  
ZEP  H8   H8   H  0  1  N  N  N  -0.532  63.245  172.333   1.073  -2.926   1.057  H8   ZEP  35  
ZEP  H9   H9   H  0  1  N  N  N   1.900  56.996  172.514   4.060   2.444  -1.232  H9   ZEP  36  
ZEP  H10  H10  H  0  1  N  N  N   2.953  60.667  170.080  -0.802  -2.315   1.342  H10  ZEP  37  
ZEP  H11  H11  H  0  1  N  N  N   3.514  61.208  167.733  -3.117  -1.553   1.682  H11  ZEP  38  
ZEP  H12  H12  H  0  1  N  N  N   4.115  66.311  166.657  -6.046  -1.661  -1.296  H12  ZEP  39  
ZEP  H13  H13  H  0  1  N  N  N   2.512  65.661  167.143  -5.505  -1.752   0.397  H13  ZEP  40  
ZEP  H14  H14  H  0  1  N  N  N   2.269  67.566  165.567  -7.506  -0.471   1.105  H14  ZEP  41  
ZEP  H15  H15  H  0  1  N  N  N   3.262  66.691  164.352  -8.048  -0.381  -0.588  H15  ZEP  42  
ZEP  H16  H16  H  0  1  N  N  N   1.659  66.042  164.838  -7.971  -1.955   0.239  H16  ZEP  43  
ZEP  H17  H17  H  0  1  N  N  N   5.218  63.328  166.589  -6.576   0.758  -2.107  H17  ZEP  44  
ZEP  H18  H18  H  0  1  N  N  N   5.641  64.959  165.966  -5.450   1.989  -1.487  H18  ZEP  45  
ZEP  H19  H19  H  0  1  N  N  N   6.474  63.175  164.455  -3.533   0.651  -2.313  H19  ZEP  46  
ZEP  H20  H20  H  0  1  N  N  N   4.801  62.548  164.266  -4.660  -0.580  -2.932  H20  ZEP  47  
ZEP  H21  H21  H  0  1  N  N  N   5.225  64.178  163.642  -4.649   1.054  -3.639  H21  ZEP  48  
#   #
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
ZEP  C26  C25  SING  N  N   1  
ZEP  O01  S02  DOUB  N  N   2  
ZEP  O27  S02  DOUB  N  N   3  
ZEP  C24  C23  SING  N  N   4  
ZEP  C25  N22  SING  N  N   5  
ZEP  S02  N22  SING  N  N   6  
ZEP  S02  C03  SING  N  N   7  
ZEP  N22  C23  SING  N  N   8  
ZEP  C03  C04  DOUB  Y  N   9  
ZEP  C03  C21  SING  Y  N  10  
ZEP  C04  C05  SING  Y  N  11  
ZEP  C21  C20  DOUB  Y  N  12  
ZEP  C05  C06  DOUB  Y  N  13  
ZEP  C20  C06  SING  Y  N  14  
ZEP  C06  C07  SING  N  N  15  
ZEP  C07  N19  SING  Y  N  16  
ZEP  C07  C08  DOUB  Y  N  17  
ZEP  N19  C10  DOUB  Y  N  18  
ZEP  C08  S09  SING  Y  N  19  
ZEP  C17  C18  DOUB  Y  N  20  
ZEP  C17  C16  SING  Y  N  21  
ZEP  C18  C12  SING  Y  N  22  
ZEP  C16  C15  DOUB  Y  N  23  
ZEP  C10  S09  SING  Y  N  24  
ZEP  C10  C11  SING  N  N  25  
ZEP  C12  C11  SING  N  N  26  
ZEP  C12  C13  DOUB  Y  N  27  
ZEP  C15  C13  SING  Y  N  28  
ZEP  C13  F14  SING  N  N  29  
ZEP  C11  H1   SING  N  N  30  
ZEP  C11  H2   SING  N  N  31  
ZEP  C15  H3   SING  N  N  32  
ZEP  C16  H4   SING  N  N  33  
ZEP  C17  H5   SING  N  N  34  
ZEP  C04  H6   SING  N  N  35  
ZEP  C05  H7   SING  N  N  36  
ZEP  C08  H8   SING  N  N  37  
ZEP  C18  H9   SING  N  N  38  
ZEP  C20  H10  SING  N  N  39  
ZEP  C21  H11  SING  N  N  40  
ZEP  C23  H12  SING  N  N  41  
ZEP  C23  H13  SING  N  N  42  
ZEP  C24  H14  SING  N  N  43  
ZEP  C24  H15  SING  N  N  44  
ZEP  C24  H16  SING  N  N  45  
ZEP  C25  H17  SING  N  N  46  
ZEP  C25  H18  SING  N  N  47  
ZEP  C26  H19  SING  N  N  48  
ZEP  C26  H20  SING  N  N  49  
ZEP  C26  H21  SING  N  N  50  
#   #
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
ZEP  SMILES            ACDLabs               12.01  "CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Cc2ccccc2F)n1"  
ZEP  InChI             InChI                 1.03   "InChI=1S/C20H21FN2O2S2/c1-3-23(4-2)27(24,25)17-11-9-15(10-12-17)19-14-26-20(22-19)13-16-7-5-6-8-18(16)21/h5-12,14H,3-4,13H2,1-2H3"  
ZEP  InChIKey          InChI                 1.03   PZNJPNGENGJLBG-UHFFFAOYSA-N  
ZEP  SMILES_CANONICAL  CACTVS                3.385  "CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Cc3ccccc3F)n2"  
ZEP  SMILES            CACTVS                3.385  "CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Cc3ccccc3F)n2"  
ZEP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F"  
ZEP  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F"  
#   #
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
ZEP  "SYSTEMATIC NAME"  ACDLabs               12.01  "N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide"  
ZEP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N},~{N}-diethyl-4-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]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
ZEP  "Create component"  2021-04-15  RCSB  
ZEP  "Initial release"   2022-04-20  RCSB  
##
