data_ZQ1
#

_chem_comp.id                                   ZQ1
_chem_comp.name                                 "N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H20 Cl N3 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-18
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       437.897
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZQ1
_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       7MS7
_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
ZQ1  C2   C1   C   0  1  N  N  N  21.583  41.761  -21.725   1.852   2.480  -1.672  C2   ZQ1   1  
ZQ1  C3   C2   C   0  1  N  N  N  21.394  42.237  -23.156   2.310   1.031  -1.480  C3   ZQ1   2  
ZQ1  C4   C3   C   0  1  N  N  N  22.529  43.164  -23.561   3.365   0.977  -0.373  C4   ZQ1   3  
ZQ1  C5   C4   C   0  1  Y  N  N  22.340  43.671  -24.983   3.844  -0.442  -0.205  C5   ZQ1   4  
ZQ1  C6   C5   C   0  1  Y  N  N  22.272  45.026  -25.261   5.179  -0.749  -0.395  C6   ZQ1   5  
ZQ1  C10  C6   C   0  1  Y  N  N  22.241  42.781  -26.033   2.949  -1.436   0.145  C10  ZQ1   6  
ZQ1  C11  C7   C   0  1  Y  N  N  22.857  41.503  -18.746  -1.220   2.390   0.212  C11  ZQ1   7  
ZQ1  O4   O1   O   0  1  N  N  N  21.904  39.466  -19.972  -0.486   4.117  -1.524  O4   ZQ1   8  
ZQ1  S    S1   S   0  1  N  N  N  23.023  40.354  -20.067  -0.107   3.684  -0.225  S    ZQ1   9  
ZQ1  O3   O2   O   0  1  N  N  N  24.352  39.837  -20.005  -0.043   4.554   0.896  O3   ZQ1  10  
ZQ1  C18  C8   C   0  1  Y  N  N  21.623  41.772  -18.186  -1.870   1.663  -0.773  C18  ZQ1  11  
ZQ1  N2   N1   N   0  1  Y  N  N  21.433  42.711  -17.267  -2.699   0.692  -0.459  N2   ZQ1  12  
ZQ1  C14  C9   C   0  1  Y  N  N  22.505  43.398  -16.834  -2.946   0.368   0.804  C14  ZQ1  13  
ZQ1  C15  C10  C   0  1  N  N  N  22.320  44.364  -15.702  -3.888  -0.735   1.109  C15  ZQ1  14  
ZQ1  O2   O3   O   0  1  N  N  N  23.258  44.944  -15.187  -4.118  -1.035   2.264  O2   ZQ1  15  
ZQ1  N1   N2   N   0  1  N  N  N  21.077  44.506  -15.225  -4.489  -1.404   0.106  N1   ZQ1  16  
ZQ1  C16  C11  C   0  1  N  N  N  20.792  45.403  -14.136  -5.420  -2.494   0.407  C16  ZQ1  17  
ZQ1  C17  C12  C   0  1  N  N  N  21.048  46.872  -14.407  -5.950  -3.073  -0.879  C17  ZQ1  18  
ZQ1  O1   O4   O   0  1  N  N  N  21.292  47.687  -13.563  -6.825  -4.090  -0.848  O1   ZQ1  19  
ZQ1  O    O5   O   0  1  N  N  N  21.152  47.234  -15.697  -5.587  -2.621  -1.939  O    ZQ1  20  
ZQ1  C13  C13  C   0  1  Y  N  N  23.785  43.175  -17.327  -2.328   1.056   1.845  C13  ZQ1  21  
ZQ1  C12  C14  C   0  1  Y  N  N  23.953  42.219  -18.307  -1.449   2.085   1.545  C12  ZQ1  22  
ZQ1  N    N3   N   0  1  N  N  N  22.876  41.094  -21.521   1.396   3.007  -0.379  N    ZQ1  23  
ZQ1  C1   C15  C   0  1  N  N  N  24.008  41.967  -21.892   2.300   2.921   0.777  C1   ZQ1  24  
ZQ1  C    C16  C   0  1  N  N  N  23.864  42.465  -23.337   2.754   1.468   0.941  C    ZQ1  25  
ZQ1  C9   C17  C   0  1  Y  N  N  22.063  43.229  -27.324   3.388  -2.738   0.300  C9   ZQ1  26  
ZQ1  C8   C18  C   0  1  Y  N  N  21.952  44.561  -27.543   4.722  -3.046   0.105  C8   ZQ1  27  
ZQ1  CL   CL1  CL  0  0  N  N  N  21.538  45.097  -29.125   5.273  -4.681   0.299  CL   ZQ1  28  
ZQ1  C7   C19  C   0  1  Y  N  N  22.065  45.475  -26.548   5.618  -2.050  -0.240  C7   ZQ1  29  
ZQ1  H1   H1   H   0  1  N  N  N  21.524  42.630  -21.053   2.683   3.081  -2.039  H1   ZQ1  30  
ZQ1  H2   H2   H   0  1  N  N  N  20.778  41.053  -21.479   1.031   2.514  -2.390  H2   ZQ1  31  
ZQ1  H3   H3   H   0  1  N  N  N  20.439  42.777  -23.235   1.457   0.413  -1.201  H3   ZQ1  32  
ZQ1  H4   H4   H   0  1  N  N  N  21.380  41.367  -23.828   2.739   0.659  -2.411  H4   ZQ1  33  
ZQ1  H5   H5   H   0  1  N  N  N  22.497  44.037  -22.892   4.208   1.614  -0.642  H5   ZQ1  34  
ZQ1  H6   H6   H   0  1  N  N  N  22.383  45.741  -24.459   5.878   0.029  -0.665  H6   ZQ1  35  
ZQ1  H7   H7   H   0  1  N  N  N  22.304  41.720  -25.841   1.907  -1.196   0.297  H7   ZQ1  36  
ZQ1  H8   H8   H   0  1  N  N  N  20.773  41.191  -18.511  -1.693   1.898  -1.812  H8   ZQ1  37  
ZQ1  H9   H9   H   0  1  N  N  N  20.332  43.979  -15.633  -4.305  -1.164  -0.816  H9   ZQ1  38  
ZQ1  H10  H10  H   0  1  N  N  N  19.730  45.288  -13.873  -4.900  -3.271   0.968  H10  ZQ1  39  
ZQ1  H11  H11  H   0  1  N  N  N  21.416  45.104  -13.281  -6.249  -2.110   1.002  H11  ZQ1  40  
ZQ1  H12  H12  H   0  1  N  N  N  21.534  48.508  -13.975  -7.136  -4.428  -1.699  H12  ZQ1  41  
ZQ1  H13  H13  H   0  1  N  N  N  24.628  43.737  -16.952  -2.531   0.792   2.873  H13  ZQ1  42  
ZQ1  H14  H14  H   0  1  N  N  N  24.931  42.033  -18.726  -0.955   2.637   2.330  H14  ZQ1  43  
ZQ1  H15  H15  H   0  1  N  N  N  24.946  41.400  -21.798   3.168   3.559   0.609  H15  ZQ1  44  
ZQ1  H16  H16  H   0  1  N  N  N  24.033  42.832  -21.213   1.776   3.247   1.676  H16  ZQ1  45  
ZQ1  H17  H17  H   0  1  N  N  N  23.935  41.605  -24.019   1.896   0.846   1.198  H17  ZQ1  46  
ZQ1  H18  H18  H   0  1  N  N  N  24.678  43.173  -23.553   3.499   1.407   1.734  H18  ZQ1  47  
ZQ1  H19  H19  H   0  1  N  N  N  22.013  42.531  -28.146   2.688  -3.514   0.574  H19  ZQ1  48  
ZQ1  H20  H20  H   0  1  N  N  N  21.994  46.532  -26.759   6.660  -2.290  -0.393  H20  ZQ1  49  
#   #
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
ZQ1  CL   C8   SING  N  N   1  
ZQ1  C8   C9   DOUB  Y  N   2  
ZQ1  C8   C7   SING  Y  N   3  
ZQ1  C9   C10  SING  Y  N   4  
ZQ1  C7   C6   DOUB  Y  N   5  
ZQ1  C10  C5   DOUB  Y  N   6  
ZQ1  C6   C5   SING  Y  N   7  
ZQ1  C5   C4   SING  N  N   8  
ZQ1  C4   C    SING  N  N   9  
ZQ1  C4   C3   SING  N  N  10  
ZQ1  C    C1   SING  N  N  11  
ZQ1  C3   C2   SING  N  N  12  
ZQ1  C1   N    SING  N  N  13  
ZQ1  C2   N    SING  N  N  14  
ZQ1  N    S    SING  N  N  15  
ZQ1  S    O3   DOUB  N  N  16  
ZQ1  S    O4   DOUB  N  N  17  
ZQ1  S    C11  SING  N  N  18  
ZQ1  C11  C12  DOUB  Y  N  19  
ZQ1  C11  C18  SING  Y  N  20  
ZQ1  C12  C13  SING  Y  N  21  
ZQ1  C18  N2   DOUB  Y  N  22  
ZQ1  C13  C14  DOUB  Y  N  23  
ZQ1  N2   C14  SING  Y  N  24  
ZQ1  C14  C15  SING  N  N  25  
ZQ1  C15  N1   SING  N  N  26  
ZQ1  C15  O2   DOUB  N  N  27  
ZQ1  O    C17  DOUB  N  N  28  
ZQ1  N1   C16  SING  N  N  29  
ZQ1  C17  C16  SING  N  N  30  
ZQ1  C17  O1   SING  N  N  31  
ZQ1  C2   H1   SING  N  N  32  
ZQ1  C2   H2   SING  N  N  33  
ZQ1  C3   H3   SING  N  N  34  
ZQ1  C3   H4   SING  N  N  35  
ZQ1  C4   H5   SING  N  N  36  
ZQ1  C6   H6   SING  N  N  37  
ZQ1  C10  H7   SING  N  N  38  
ZQ1  C18  H8   SING  N  N  39  
ZQ1  N1   H9   SING  N  N  40  
ZQ1  C16  H10  SING  N  N  41  
ZQ1  C16  H11  SING  N  N  42  
ZQ1  O1   H12  SING  N  N  43  
ZQ1  C13  H13  SING  N  N  44  
ZQ1  C12  H14  SING  N  N  45  
ZQ1  C1   H15  SING  N  N  46  
ZQ1  C1   H16  SING  N  N  47  
ZQ1  C    H17  SING  N  N  48  
ZQ1  C    H18  SING  N  N  49  
ZQ1  C9   H19  SING  N  N  50  
ZQ1  C7   H20  SING  N  N  51  
#   #
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
ZQ1  SMILES            ACDLabs               12.01  "O=S(=O)(c1ccc(nc1)C(=O)NCC(=O)O)N1CCC(CC1)c1ccc(Cl)cc1"  
ZQ1  InChI             InChI                 1.03   "InChI=1S/C19H20ClN3O5S/c20-15-3-1-13(2-4-15)14-7-9-23(10-8-14)29(27,28)16-5-6-17(21-11-16)19(26)22-12-18(24)25/h1-6,11,14H,7-10,12H2,(H,22,26)(H,24,25)"  
ZQ1  InChIKey          InChI                 1.03   HIWYRXWPCQHOSO-UHFFFAOYSA-N  
ZQ1  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3"  
ZQ1  SMILES            CACTVS                3.385  "OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3"  
ZQ1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl"  
ZQ1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl"  
#   #
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
ZQ1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine"  
ZQ1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[[5-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylpyridin-2-yl]carbonylamino]ethanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZQ1  "Create component"  2021-05-18  RCSB  
ZQ1  "Initial release"   2021-06-09  RCSB  
##
