data_Q9J
#

_chem_comp.id                                   Q9J
_chem_comp.name                                 "(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H17 N5 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-07
_chem_comp.pdbx_modified_date                   2019-11-29
_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                       355.414
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q9J
_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       6UL8
_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
Q9J  C10  C1   C  0  1  N  N  N  35.522  -41.566  -4.212   3.267  -1.790  -0.875  C10  Q9J   1  
Q9J  C13  C2   C  0  1  N  N  N  36.593  -41.075  -1.947   3.109  -1.679   1.607  C13  Q9J   2  
Q9J  C17  C3   C  0  1  Y  N  N  35.846  -36.610  -0.404  -1.469   0.029   0.459  C17  Q9J   3  
Q9J  C20  C4   C  0  1  Y  N  N  35.090  -34.683   1.436  -4.207   0.224   0.074  C20  Q9J   4  
Q9J  C22  C5   C  0  1  Y  N  N  35.771  -34.652   3.757  -5.671  -1.628  -0.655  C22  Q9J   5  
Q9J  C24  C6   C  0  1  Y  N  N  35.921  -35.735   1.843  -3.569  -1.001  -0.158  C24  Q9J   6  
Q9J  N01  N1   N  0  1  N  N  N  37.310  -35.137  -2.890   0.708   2.575  -1.436  N01  Q9J   7  
Q9J  C02  C7   C  0  1  N  N  N  37.106  -36.310  -3.487   0.706   2.344  -0.109  C02  Q9J   8  
Q9J  O03  O1   O  0  1  N  N  N  37.211  -36.407  -4.719   0.478   3.253   0.667  O03  Q9J   9  
Q9J  C04  C8   C  0  1  Y  N  N  36.803  -37.508  -2.698   0.980   0.996   0.400  C04  Q9J  10  
Q9J  C05  C9   C  0  1  Y  N  N  37.009  -38.819  -3.112   2.217   0.469   0.730  C05  Q9J  11  
Q9J  N06  N2   N  0  1  N  N  N  37.524  -39.198  -4.327   3.453   1.067   0.653  N06  Q9J  12  
Q9J  C07  C10  C  0  1  N  N  S  37.590  -40.530  -4.932   4.309   0.383  -0.326  C07  Q9J  13  
Q9J  C08  C11  C  0  1  N  N  N  37.939  -41.674  -3.973   5.081  -0.748   0.379  C08  Q9J  14  
Q9J  C09  C12  C  0  1  N  N  R  36.637  -41.923  -3.212   4.070  -1.906   0.438  C09  Q9J  15  
Q9J  C11  C13  C  0  1  N  N  S  36.237  -41.020  -5.440   3.411  -0.335  -1.353  C11  Q9J  16  
Q9J  O12  O2   O  0  1  N  N  N  36.420  -42.059  -6.401   4.022  -0.303  -2.644  O12  Q9J  17  
Q9J  N14  N3   N  0  1  Y  N  N  36.618  -39.626  -2.097   2.016  -0.810   1.164  N14  Q9J  18  
Q9J  N15  N4   N  0  1  Y  N  N  36.151  -38.908  -1.028   0.657  -1.105   1.109  N15  Q9J  19  
Q9J  C16  C14  C  0  1  Y  N  N  36.255  -37.634  -1.383  -0.004  -0.062   0.662  C16  Q9J  20  
Q9J  C18  C15  C  0  1  Y  N  N  35.021  -35.554  -0.784  -2.129   1.240   0.690  C18  Q9J  21  
Q9J  C19  C16  C  0  1  Y  N  N  34.643  -34.583   0.125  -3.477   1.332   0.500  C19  Q9J  22  
Q9J  S21  S1   S  0  1  Y  N  N  34.780  -33.621   2.771  -5.925   0.010  -0.251  S21  Q9J  23  
Q9J  N23  N5   N  0  1  Y  N  N  36.294  -35.684   3.186  -4.438  -1.952  -0.551  N23  Q9J  24  
Q9J  C25  C17  C  0  1  Y  N  N  36.304  -36.707   0.914  -2.177  -1.083   0.036  C25  Q9J  25  
Q9J  H1   H1   H  0  1  N  N  N  34.853  -40.804  -3.786   3.675  -2.471  -1.623  H1   Q9J  26  
Q9J  H2   H2   H  0  1  N  N  N  34.939  -42.461  -4.473   2.218  -2.022  -0.693  H2   Q9J  27  
Q9J  H3   H3   H  0  1  N  N  N  35.667  -41.333  -1.412   2.703  -2.635   1.937  H3   Q9J  28  
Q9J  H4   H4   H  0  1  N  N  N  37.462  -41.356  -1.334   3.642  -1.205   2.432  H4   Q9J  29  
Q9J  H5   H5   H  0  1  N  N  N  35.942  -34.439   4.802  -6.454  -2.306  -0.960  H5   Q9J  30  
Q9J  H6   H6   H  0  1  N  N  N  37.548  -34.333  -3.435   0.890   1.851  -2.055  H6   Q9J  31  
Q9J  H7   H7   H  0  1  N  N  N  37.225  -35.060  -1.897   0.527   3.467  -1.773  H7   Q9J  32  
Q9J  H8   H8   H  0  1  N  N  N  38.476  -38.892  -4.298   3.896   1.100   1.559  H8   Q9J  33  
Q9J  H9   H9   H  0  1  N  N  N  38.308  -40.529  -5.765   4.992   1.084  -0.807  H9   Q9J  34  
Q9J  H10  H10  H  0  1  N  N  N  38.245  -42.572  -4.530   5.957  -1.034  -0.204  H10  Q9J  35  
Q9J  H11  H11  H  0  1  N  N  N  38.744  -41.377  -3.285   5.372  -0.443   1.384  H11  Q9J  36  
Q9J  H12  H12  H  0  1  N  N  N  36.563  -42.988  -2.946   4.576  -2.869   0.510  H12  Q9J  37  
Q9J  H13  H13  H  0  1  N  N  N  35.668  -40.179  -5.863   2.432   0.143  -1.391  H13  Q9J  38  
Q9J  H14  H14  H  0  1  N  N  N  35.573  -42.357  -6.711   3.505  -0.739  -3.335  H14  Q9J  39  
Q9J  H15  H15  H  0  1  N  N  N  34.671  -35.493  -1.804  -1.571   2.104   1.020  H15  Q9J  40  
Q9J  H16  H16  H  0  1  N  N  N  34.011  -33.761  -0.179  -3.982   2.270   0.680  H16  Q9J  41  
Q9J  H17  H17  H  0  1  N  N  N  36.946  -37.523   1.211  -1.661  -2.014  -0.145  H17  Q9J  42  
#   #
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
Q9J  O12  C11  SING  N  N   1  
Q9J  C11  C07  SING  N  N   2  
Q9J  C11  C10  SING  N  N   3  
Q9J  C07  N06  SING  N  N   4  
Q9J  C07  C08  SING  N  N   5  
Q9J  O03  C02  DOUB  N  N   6  
Q9J  N06  C05  SING  N  N   7  
Q9J  C10  C09  SING  N  N   8  
Q9J  C08  C09  SING  N  N   9  
Q9J  C02  N01  SING  N  N  10  
Q9J  C02  C04  SING  N  N  11  
Q9J  C09  C13  SING  N  N  12  
Q9J  C05  C04  DOUB  Y  N  13  
Q9J  C05  N14  SING  Y  N  14  
Q9J  C04  C16  SING  Y  N  15  
Q9J  N14  C13  SING  N  N  16  
Q9J  N14  N15  SING  Y  N  17  
Q9J  C16  N15  DOUB  Y  N  18  
Q9J  C16  C17  SING  N  N  19  
Q9J  C18  C17  DOUB  Y  N  20  
Q9J  C18  C19  SING  Y  N  21  
Q9J  C17  C25  SING  Y  N  22  
Q9J  C19  C20  DOUB  Y  N  23  
Q9J  C25  C24  DOUB  Y  N  24  
Q9J  C20  C24  SING  Y  N  25  
Q9J  C20  S21  SING  Y  N  26  
Q9J  C24  N23  SING  Y  N  27  
Q9J  S21  C22  SING  Y  N  28  
Q9J  N23  C22  DOUB  Y  N  29  
Q9J  C10  H1   SING  N  N  30  
Q9J  C10  H2   SING  N  N  31  
Q9J  C13  H3   SING  N  N  32  
Q9J  C13  H4   SING  N  N  33  
Q9J  C22  H5   SING  N  N  34  
Q9J  N01  H6   SING  N  N  35  
Q9J  N01  H7   SING  N  N  36  
Q9J  N06  H8   SING  N  N  37  
Q9J  C07  H9   SING  N  N  38  
Q9J  C08  H10  SING  N  N  39  
Q9J  C08  H11  SING  N  N  40  
Q9J  C09  H12  SING  N  N  41  
Q9J  C11  H13  SING  N  N  42  
Q9J  O12  H14  SING  N  N  43  
Q9J  C18  H15  SING  N  N  44  
Q9J  C19  H16  SING  N  N  45  
Q9J  C25  H17  SING  N  N  46  
#   #
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
Q9J  SMILES            ACDLabs               12.01  "C5C4Cn3c(c(C(N)=O)c(c2cc1c(scn1)cc2)n3)NC(C4)C5O"  
Q9J  InChI             InChI                 1.03   "InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1"  
Q9J  InChIKey          InChI                 1.03   IYLHBITVRJLWLH-QRTLGDNMSA-N  
Q9J  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1c4ccc5scnc5c4"  
Q9J  SMILES            CACTVS                3.385  "NC(=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5scnc5c4"  
Q9J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1c3c(c4n(n3)C[C@@H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2"  
Q9J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C(C5)O)C(=O)N)ncs2"  
#   #
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
Q9J  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide"  
Q9J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{S},9~{R},11~{S})-5-(1,3-benzothiazol-5-yl)-11-oxidanyl-2,6,7-triazatricyclo[7.2.1.0^{3,7}]dodeca-3,5-diene-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
Q9J  "Create component"  2019-10-07  RCSB  
Q9J  "Initial release"   2019-12-04  RCSB  
##
