data_Q5A
#

_chem_comp.id                                   Q5A
_chem_comp.name                                 "N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H23 F N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-23
_chem_comp.pdbx_modified_date                   2020-03-13
_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                       390.475
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5A
_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       6UEL
_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
Q5A  C18  C1   C  0  1  N  N  N  73.720  61.819  30.585  -8.710   1.811  -0.167  C18  Q5A   1  
Q5A  C17  C2   C  0  1  Y  N  N  73.638  61.550  32.063  -7.541   0.870  -0.034  C17  Q5A   2  
Q5A  N4   N1   N  0  1  Y  N  N  72.499  61.124  32.577  -6.322   1.186  -0.430  N4   Q5A   3  
Q5A  C19  C3   C  0  1  Y  N  N  74.694  61.744  32.908  -7.653  -0.348   0.499  C19  Q5A   4  
Q5A  S1   S1   S  0  1  Y  N  N  74.210  61.313  34.492  -6.063  -1.108   0.464  S1   Q5A   5  
Q5A  C16  C4   C  0  1  Y  N  N  72.600  60.906  33.881  -5.400   0.291  -0.262  C16  Q5A   6  
Q5A  N3   N2   N  0  1  N  N  N  71.571  60.409  34.567  -4.065   0.447  -0.617  N3   Q5A   7  
Q5A  C15  C5   C  0  1  N  N  N  71.621  60.283  35.872  -3.188  -0.553  -0.396  C15  Q5A   8  
Q5A  O2   O1   O  0  1  N  N  N  72.546  60.691  36.549  -3.563  -1.587   0.113  O2   Q5A   9  
Q5A  C12  C6   C  0  1  N  N  N  70.410  59.620  36.503  -1.740  -0.384  -0.780  C12  Q5A  10  
Q5A  C13  C7   C  0  1  N  N  N  70.367  58.106  36.214  -1.147   0.806  -0.023  C13  Q5A  11  
Q5A  C14  C8   C  0  1  N  N  N  69.064  57.618  36.854   0.314   0.996  -0.442  C14  Q5A  12  
Q5A  C11  C9   C  0  1  N  N  N  70.612  59.813  37.950  -0.967  -1.655  -0.425  C11  Q5A  13  
Q5A  C10  C10  C  0  1  N  N  N  69.677  59.039  38.709   0.496  -1.493  -0.849  C10  Q5A  14  
Q5A  N2   N3   N  0  1  N  N  N  69.229  57.671  38.297   1.033  -0.270  -0.238  N2   Q5A  15  
Q5A  C9   C11  C  0  1  N  N  N  68.800  56.635  39.099   2.164  -0.307   0.495  C9   Q5A  16  
Q5A  O1   O2   O  0  1  N  N  N  68.155  55.700  38.617   2.548  -1.360   0.966  O1   Q5A  17  
Q5A  N1   N4   N  0  1  N  N  N  68.986  56.613  40.421   2.868   0.823   0.706  N1   Q5A  18  
Q5A  C1   C12  C  0  1  N  N  N  69.930  57.493  41.096   2.486   2.062   0.023  C1   Q5A  19  
Q5A  C2   C13  C  0  1  N  N  N  68.377  55.645  41.347   4.014   0.812   1.617  C2   Q5A  20  
Q5A  C3   C14  C  0  1  Y  N  N  67.564  56.370  42.329   5.265   0.476   0.847  C3   Q5A  21  
Q5A  C4   C15  C  0  1  Y  N  N  66.975  55.618  43.347   5.654  -0.842   0.704  C4   Q5A  22  
Q5A  C5   C16  C  0  1  Y  N  N  66.225  56.165  44.358   6.801  -1.152  -0.002  C5   Q5A  23  
Q5A  C6   C17  C  0  1  Y  N  N  66.059  57.521  44.371   7.561  -0.141  -0.566  C6   Q5A  24  
Q5A  F1   F1   F  0  1  N  N  N  65.349  58.067  45.343   8.682  -0.442  -1.257  F1   Q5A  25  
Q5A  C7   C18  C  0  1  Y  N  N  66.595  58.320  43.386   7.170   1.180  -0.422  C7   Q5A  26  
Q5A  C8   C19  C  0  1  Y  N  N  67.341  57.739  42.366   6.020   1.486   0.280  C8   Q5A  27  
Q5A  H1   H1   H  0  1  N  N  N  72.747  61.605  30.118  -9.195   1.654  -1.131  H1   Q5A  28  
Q5A  H2   H2   H  0  1  N  N  N  73.982  62.874  30.418  -9.424   1.620   0.634  H2   Q5A  29  
Q5A  H3   H3   H  0  1  N  N  N  74.491  61.175  30.137  -8.357   2.841  -0.102  H3   Q5A  30  
Q5A  H4   H4   H  0  1  N  N  N  75.670  62.108  32.624  -8.559  -0.791   0.885  H4   Q5A  31  
Q5A  H5   H5   H  0  1  N  N  N  70.746  60.127  34.078  -3.764   1.274  -1.023  H5   Q5A  32  
Q5A  H6   H6   H  0  1  N  N  N  69.482  60.101  36.161  -1.669  -0.203  -1.853  H6   Q5A  33  
Q5A  H7   H7   H  0  1  N  N  N  70.359  57.919  35.130  -1.713   1.707  -0.258  H7   Q5A  34  
Q5A  H8   H8   H  0  1  N  N  N  71.233  57.601  36.667  -1.196   0.615   1.050  H8   Q5A  35  
Q5A  H9   H9   H  0  1  N  N  N  68.231  58.268  36.549   0.359   1.276  -1.495  H9   Q5A  36  
Q5A  H10  H10  H  0  1  N  N  N  68.857  56.585  36.539   0.771   1.777   0.166  H10  Q5A  37  
Q5A  H11  H11  H  0  1  N  N  N  71.634  59.503  38.215  -1.017  -1.823   0.651  H11  Q5A  38  
Q5A  H12  H12  H  0  1  N  N  N  70.478  60.877  38.193  -1.405  -2.506  -0.947  H12  Q5A  39  
Q5A  H13  H13  H  0  1  N  N  N  70.119  58.925  39.710   1.073  -2.354  -0.509  H13  Q5A  40  
Q5A  H14  H14  H  0  1  N  N  N  68.764  59.649  38.779   0.556  -1.419  -1.935  H14  Q5A  41  
Q5A  H15  H15  H  0  1  N  N  N  69.909  57.293  42.178   1.801   2.629   0.654  H15  Q5A  42  
Q5A  H16  H16  H  0  1  N  N  N  70.943  57.310  40.709   3.377   2.658  -0.173  H16  Q5A  43  
Q5A  H17  H17  H  0  1  N  N  N  69.651  58.541  40.911   1.995   1.821  -0.920  H17  Q5A  44  
Q5A  H18  H18  H  0  1  N  N  N  67.740  54.947  40.784   4.123   1.795   2.076  H18  Q5A  45  
Q5A  H19  H19  H  0  1  N  N  N  69.168  55.083  41.866   3.854   0.065   2.394  H19  Q5A  46  
Q5A  H20  H20  H  0  1  N  N  N  67.117  54.547  43.339   5.062  -1.631   1.143  H20  Q5A  47  
Q5A  H21  H21  H  0  1  N  N  N  65.780  55.542  45.120   7.106  -2.182  -0.114  H21  Q5A  48  
Q5A  H22  H22  H  0  1  N  N  N  66.438  59.388  43.405   7.761   1.969  -0.861  H22  Q5A  49  
Q5A  H23  H23  H  0  1  N  N  N  67.754  58.365  41.589   5.712   2.516   0.389  H23  Q5A  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
Q5A  C18  C17  SING  N  N   1  
Q5A  C17  N4   SING  Y  N   2  
Q5A  C17  C19  DOUB  Y  N   3  
Q5A  N4   C16  DOUB  Y  N   4  
Q5A  C19  S1   SING  Y  N   5  
Q5A  C16  S1   SING  Y  N   6  
Q5A  C16  N3   SING  N  N   7  
Q5A  N3   C15  SING  N  N   8  
Q5A  C15  C12  SING  N  N   9  
Q5A  C15  O2   DOUB  N  N  10  
Q5A  C13  C12  SING  N  N  11  
Q5A  C13  C14  SING  N  N  12  
Q5A  C12  C11  SING  N  N  13  
Q5A  C14  N2   SING  N  N  14  
Q5A  C11  C10  SING  N  N  15  
Q5A  N2   C10  SING  N  N  16  
Q5A  N2   C9   SING  N  N  17  
Q5A  O1   C9   DOUB  N  N  18  
Q5A  C9   N1   SING  N  N  19  
Q5A  N1   C1   SING  N  N  20  
Q5A  N1   C2   SING  N  N  21  
Q5A  C2   C3   SING  N  N  22  
Q5A  C3   C8   DOUB  Y  N  23  
Q5A  C3   C4   SING  Y  N  24  
Q5A  C8   C7   SING  Y  N  25  
Q5A  C4   C5   DOUB  Y  N  26  
Q5A  C7   C6   DOUB  Y  N  27  
Q5A  C5   C6   SING  Y  N  28  
Q5A  C6   F1   SING  N  N  29  
Q5A  C18  H1   SING  N  N  30  
Q5A  C18  H2   SING  N  N  31  
Q5A  C18  H3   SING  N  N  32  
Q5A  C19  H4   SING  N  N  33  
Q5A  N3   H5   SING  N  N  34  
Q5A  C12  H6   SING  N  N  35  
Q5A  C13  H7   SING  N  N  36  
Q5A  C13  H8   SING  N  N  37  
Q5A  C14  H9   SING  N  N  38  
Q5A  C14  H10  SING  N  N  39  
Q5A  C11  H11  SING  N  N  40  
Q5A  C11  H12  SING  N  N  41  
Q5A  C10  H13  SING  N  N  42  
Q5A  C10  H14  SING  N  N  43  
Q5A  C1   H15  SING  N  N  44  
Q5A  C1   H16  SING  N  N  45  
Q5A  C1   H17  SING  N  N  46  
Q5A  C2   H18  SING  N  N  47  
Q5A  C2   H19  SING  N  N  48  
Q5A  C4   H20  SING  N  N  49  
Q5A  C5   H21  SING  N  N  50  
Q5A  C7   H22  SING  N  N  51  
Q5A  C8   H23  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
Q5A  SMILES            ACDLabs               12.01  "Cc1nc(sc1)NC(C2CCN(CC2)C(N(C)Cc3ccc(cc3)F)=O)=O"  
Q5A  InChI             InChI                 1.03   "InChI=1S/C19H23FN4O2S/c1-13-12-27-18(21-13)22-17(25)15-7-9-24(10-8-15)19(26)23(2)11-14-3-5-16(20)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,21,22,25)"  
Q5A  InChIKey          InChI                 1.03   FYQIXROHNRZVMM-UHFFFAOYSA-N  
Q5A  SMILES_CANONICAL  CACTVS                3.385  "CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3scc(C)n3"  
Q5A  SMILES            CACTVS                3.385  "CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3scc(C)n3"  
Q5A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)N(C)Cc3ccc(cc3)F"  
Q5A  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)N(C)Cc3ccc(cc3)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
Q5A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide"  
Q5A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}1-[(4-fluorophenyl)methyl]-~{N}1-methyl-~{N}4-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q5A  "Create component"  2019-09-23  RCSB  
Q5A  "Initial release"   2020-03-18  RCSB  
##
