data_Q9A
#

_chem_comp.id                                   Q9A
_chem_comp.name                                 "N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H16 N8 O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-04
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       368.438
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q9A
_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       6UJG
_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
Q9A  C10  C1   C  0  1  N  N  N  -20.200  -23.403  44.651   0.093   2.955  -1.114  C10  Q9A   1  
Q9A  N12  N1   N  0  1  N  N  N  -21.320  -25.214  45.506   1.442   1.371   0.075  N12  Q9A   2  
Q9A  C13  C2   C  0  1  N  N  N  -19.888  -24.935  46.186   0.346   0.585  -0.548  C13  Q9A   3  
Q9A  C17  C3   C  0  1  Y  N  N  -24.720  -26.775  46.809   4.935  -0.296   0.267  C17  Q9A   4  
Q9A  C20  C4   C  0  1  N  N  N  -27.721  -29.301  47.186   8.198  -2.162   0.308  C20  Q9A   5  
Q9A  C01  C5   C  0  1  N  N  N  -13.578  -30.571  42.403  -8.111  -2.379   0.348  C01  Q9A   6  
Q9A  C02  C6   C  0  1  N  N  N  -14.586  -29.668  43.104  -6.783  -1.783  -0.042  C02  Q9A   7  
Q9A  C04  C7   C  0  1  Y  N  N  -16.032  -27.681  43.245  -5.009  -0.254   0.347  C04  Q9A   8  
Q9A  C07  C8   C  0  1  Y  N  N  -17.963  -26.232  44.028  -2.857   0.979   0.046  C07  Q9A   9  
Q9A  C09  C9   C  0  1  N  N  S  -19.205  -24.407  45.180  -0.701   1.641  -0.964  C09  Q9A  10  
Q9A  C11  C10  C  0  1  N  N  N  -21.457  -24.329  44.552   1.553   2.583  -0.776  C11  Q9A  11  
Q9A  C14  C11  C  0  1  Y  N  N  -22.458  -25.743  46.185   2.631   0.652   0.075  C14  Q9A  12  
Q9A  C19  C12  C  0  1  N  N  N  -26.294  -28.747  47.161   6.749  -1.815   0.082  C19  Q9A  13  
Q9A  N03  N2   N  0  1  N  N  N  -15.067  -28.459  42.512  -6.237  -0.804   0.707  N03  Q9A  14  
Q9A  N05  N3   N  0  1  Y  N  N  -16.133  -27.468  44.576  -4.304  -0.602  -0.682  N05  Q9A  15  
Q9A  N06  N4   N  0  1  Y  N  N  -17.157  -26.694  44.998  -3.117   0.077  -0.849  N06  Q9A  16  
Q9A  N08  N5   N  0  1  N  N  N  -19.125  -25.403  44.165  -1.724   1.780   0.076  N08  Q9A  17  
Q9A  N15  N6   N  0  1  Y  N  N  -22.733  -25.837  47.500   2.787  -0.544  -0.400  N15  Q9A  18  
Q9A  N16  N7   N  0  1  Y  N  N  -23.932  -26.387  47.834   4.057  -1.066  -0.295  N16  Q9A  19  
Q9A  N18  N8   N  0  1  N  N  N  -26.046  -27.369  46.852   6.273  -0.617   0.476  N18  Q9A  20  
Q9A  O21  O1   O  0  1  N  N  N  -25.353  -29.459  47.410   6.011  -2.613  -0.456  O21  Q9A  21  
Q9A  O24  O2   O  0  1  N  N  N  -14.989  -29.987  44.199  -6.204  -2.185  -1.029  O24  Q9A  22  
Q9A  S22  S1   S  0  1  Y  N  N  -23.819  -26.376  45.383   4.168   1.223   0.717  S22  Q9A  23  
Q9A  S23  S2   S  0  1  Y  N  N  -17.351  -26.844  42.541  -4.174   1.030   1.214  S23  Q9A  24  
Q9A  H1   H1   H  0  1  N  N  N  -19.902  -23.006  43.669   0.024   3.324  -2.137  H1   Q9A  25  
Q9A  H2   H2   H  0  1  N  N  N  -20.356  -22.569  45.352  -0.280   3.704  -0.416  H2   Q9A  26  
Q9A  H3   H3   H  0  1  N  N  N  -19.424  -25.868  46.538   0.713   0.048  -1.423  H3   Q9A  27  
Q9A  H4   H4   H  0  1  N  N  N  -19.974  -24.229  47.025  -0.080  -0.112   0.174  H4   Q9A  28  
Q9A  H5   H5   H  0  1  N  N  N  -27.696  -30.368  47.451   8.395  -3.164  -0.074  H5   Q9A  29  
Q9A  H6   H6   H  0  1  N  N  N  -28.314  -28.752  47.932   8.830  -1.444  -0.213  H6   Q9A  30  
Q9A  H7   H7   H  0  1  N  N  N  -28.178  -29.181  46.193   8.416  -2.131   1.375  H7   Q9A  31  
Q9A  H8   H8   H  0  1  N  N  N  -13.353  -31.437  43.043  -8.389  -3.150  -0.371  H8   Q9A  32  
Q9A  H9   H9   H  0  1  N  N  N  -14.000  -30.920  41.449  -8.034  -2.819   1.342  H9   Q9A  33  
Q9A  H10  H10  H  0  1  N  N  N  -12.653  -30.008  42.211  -8.871  -1.597   0.354  H10  Q9A  34  
Q9A  H11  H11  H  0  1  N  N  N  -18.238  -23.950  45.439  -1.160   1.365  -1.913  H11  Q9A  35  
Q9A  H12  H12  H  0  1  N  N  N  -22.377  -23.744  44.700   2.108   2.359  -1.687  H12  Q9A  36  
Q9A  H13  H13  H  0  1  N  N  N  -21.492  -24.825  43.571   2.034   3.392  -0.226  H13  Q9A  37  
Q9A  H14  H14  H  0  1  N  N  N  -14.742  -28.162  41.614  -6.700  -0.483   1.497  H14  Q9A  38  
Q9A  H15  H15  H  0  1  N  N  N  -19.239  -24.928  43.292  -1.609   2.432   0.785  H15  Q9A  39  
Q9A  H16  H16  H  0  1  N  N  N  -26.831  -26.782  46.655   6.864   0.021   0.906  H16  Q9A  40  
#   #
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
Q9A  C01  C02  SING  N  N   1  
Q9A  N03  C02  SING  N  N   2  
Q9A  N03  C04  SING  N  N   3  
Q9A  S23  C04  SING  Y  N   4  
Q9A  S23  C07  SING  Y  N   5  
Q9A  C02  O24  DOUB  N  N   6  
Q9A  C04  N05  DOUB  Y  N   7  
Q9A  C07  N08  SING  N  N   8  
Q9A  C07  N06  DOUB  Y  N   9  
Q9A  N08  C09  SING  N  N  10  
Q9A  C11  C10  SING  N  N  11  
Q9A  C11  N12  SING  N  N  12  
Q9A  N05  N06  SING  Y  N  13  
Q9A  C10  C09  SING  N  N  14  
Q9A  C09  C13  SING  N  N  15  
Q9A  S22  C14  SING  Y  N  16  
Q9A  S22  C17  SING  Y  N  17  
Q9A  N12  C14  SING  N  N  18  
Q9A  N12  C13  SING  N  N  19  
Q9A  C14  N15  DOUB  Y  N  20  
Q9A  C17  N18  SING  N  N  21  
Q9A  C17  N16  DOUB  Y  N  22  
Q9A  N18  C19  SING  N  N  23  
Q9A  C19  C20  SING  N  N  24  
Q9A  C19  O21  DOUB  N  N  25  
Q9A  N15  N16  SING  Y  N  26  
Q9A  C10  H1   SING  N  N  27  
Q9A  C10  H2   SING  N  N  28  
Q9A  C13  H3   SING  N  N  29  
Q9A  C13  H4   SING  N  N  30  
Q9A  C20  H5   SING  N  N  31  
Q9A  C20  H6   SING  N  N  32  
Q9A  C20  H7   SING  N  N  33  
Q9A  C01  H8   SING  N  N  34  
Q9A  C01  H9   SING  N  N  35  
Q9A  C01  H10  SING  N  N  36  
Q9A  C09  H11  SING  N  N  37  
Q9A  C11  H12  SING  N  N  38  
Q9A  C11  H13  SING  N  N  39  
Q9A  N03  H14  SING  N  N  40  
Q9A  N08  H15  SING  N  N  41  
Q9A  N18  H16  SING  N  N  42  
#   #
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
Q9A  SMILES            ACDLabs               12.01  "C2C(CN(c1nnc(NC(C)=O)s1)C2)Nc3nnc(NC(C)=O)s3"  
Q9A  InChI             InChI                 1.03   "InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m0/s1"  
Q9A  InChIKey          InChI                 1.03   YVDVVIJXVARLFM-QMMMGPOBSA-N  
Q9A  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1"  
Q9A  SMILES            CACTVS                3.385  "CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn3)nn1"  
Q9A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1nnc(s1)N[C@H]2CCN(C2)c3nnc(s3)NC(=O)C"  
Q9A  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C"  
#   #
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
Q9A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide"  
Q9A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[5-[[(3~{S})-1-(5-acetamido-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q9A  "Create component"  2019-10-04  RCSB  
Q9A  "Initial release"   2020-10-07  RCSB  
##
