data_QJJ
#

_chem_comp.id                                   QJJ
_chem_comp.name                                 "N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H17 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                    2019-11-05
_chem_comp.pdbx_modified_date                   2019-12-06
_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                       336.384
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QJJ
_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       6UVP
_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
QJJ  C7   C1   C  0  1  N  N  N  49.440  51.404  77.906   2.394   0.727   0.406  C7   QJJ   1  
QJJ  C6   C2   C  0  1  N  N  N  51.456  50.631  82.036  -4.160   1.240  -0.027  C6   QJJ   2  
QJJ  C1   C3   C  0  1  Y  N  N  47.776  48.985  75.587   6.117   0.457   0.778  C1   QJJ   3  
QJJ  C5   C4   C  0  1  Y  N  N  48.690  50.845  76.759   3.803   0.339   0.171  C5   QJJ   4  
QJJ  C4   C5   C  0  1  Y  N  N  47.326  49.886  74.623   6.386  -0.398  -0.283  C4   QJJ   5  
QJJ  C3   C6   C  0  1  Y  N  N  47.591  51.234  74.780   5.338  -0.851  -1.074  C3   QJJ   6  
QJJ  C2   C7   C  0  1  Y  N  N  48.480  49.468  76.682   4.803   0.829   1.009  C2   QJJ   7  
QJJ  F22  F1   F  0  1  N  N  N  46.647  49.480  73.561   7.654  -0.784  -0.543  F22  QJJ   8  
QJJ  N16  N1   N  0  1  Y  N  N  48.262  51.725  75.833   4.101  -0.481  -0.830  N16  QJJ   9  
QJJ  O20  O1   O  0  1  N  N  N  49.896  50.653  78.740   2.114   1.474   1.323  O20  QJJ  10  
QJJ  N19  N2   N  0  1  N  N  N  49.566  52.779  77.940   1.421   0.257  -0.401  N19  QJJ  11  
QJJ  C14  C8   C  0  1  N  N  S  50.288  53.484  78.951   0.028   0.646  -0.172  C14  QJJ  12  
QJJ  C8   C9   C  0  1  N  N  N  49.956  54.755  79.650  -0.810   1.025  -1.395  C8   QJJ  13  
QJJ  C12  C10  C  0  1  N  N  S  49.918  53.447  80.401  -1.062  -0.302  -0.675  C12  QJJ  14  
QJJ  C15  C11  C  0  1  N  N  R  50.866  53.081  81.526  -2.338  -0.420   0.162  C15  QJJ  15  
QJJ  N17  N3   N  0  1  N  N  N  50.637  51.654  81.886  -2.980   0.866   0.285  N17  QJJ  16  
QJJ  C10  C12  C  0  1  N  N  N  50.587  53.885  82.798  -2.006  -0.929   1.589  C10  QJJ  17  
QJJ  O21  O2   O  0  1  N  N  N  51.733  53.680  83.621  -3.022  -1.870   1.957  O21  QJJ  18  
QJJ  C9   C13  C  0  1  N  N  N  52.817  53.873  82.720  -3.985  -1.992   0.895  C9   QJJ  19  
QJJ  C13  C14  C  0  1  N  N  S  52.363  53.419  81.333  -3.239  -1.535  -0.388  C13  QJJ  20  
QJJ  C11  C15  C  0  1  N  N  N  53.280  52.333  80.789  -4.200  -1.072  -1.446  C11  QJJ  21  
QJJ  S23  S1   S  0  1  N  N  N  53.177  50.765  81.721  -5.340   0.156  -0.756  S23  QJJ  22  
QJJ  N18  N4   N  0  1  N  N  N  50.991  49.447  82.437  -4.526   2.543   0.220  N18  QJJ  23  
QJJ  H1   H1   H  0  1  N  N  N  47.580  47.928  75.484   6.913   0.821   1.411  H1   QJJ  24  
QJJ  H2   H2   H  0  1  N  N  N  47.243  51.921  74.023   5.543  -1.516  -1.900  H2   QJJ  25  
QJJ  H3   H3   H  0  1  N  N  N  48.852  48.802  77.446   4.557   1.489   1.827  H3   QJJ  26  
QJJ  H4   H4   H  0  1  N  N  N  49.127  53.311  77.216   1.645  -0.338  -1.133  H4   QJJ  27  
QJJ  H5   H5   H  0  1  N  N  N  51.376  53.379  78.824  -0.163   1.186   0.756  H5   QJJ  28  
QJJ  H6   H6   H  0  1  N  N  N  50.747  55.489  79.863  -1.553   1.813  -1.271  H6   QJJ  29  
QJJ  H7   H7   H  0  1  N  N  N  49.020  55.283  79.417  -0.324   0.985  -2.369  H7   QJJ  30  
QJJ  H8   H8   H  0  1  N  N  N  48.894  53.084  80.574  -0.743  -1.215  -1.177  H8   QJJ  31  
QJJ  H9   H9   H  0  1  N  N  N  50.466  54.953  82.562  -1.031  -1.416   1.592  H9   QJJ  32  
QJJ  H10  H10  H  0  1  N  N  N  49.680  53.515  83.298  -2.005  -0.093   2.289  H10  QJJ  33  
QJJ  H11  H11  H  0  1  N  N  N  53.683  53.276  83.044  -4.316  -3.027   0.799  H11  QJJ  34  
QJJ  H12  H12  H  0  1  N  N  N  53.095  54.937  82.692  -4.838  -1.338   1.078  H12  QJJ  35  
QJJ  H13  H13  H  0  1  N  N  N  52.425  54.285  80.657  -2.626  -2.354  -0.766  H13  QJJ  36  
QJJ  H14  H14  H  0  1  N  N  N  53.005  52.136  79.742  -3.647  -0.601  -2.258  H14  QJJ  37  
QJJ  H15  H15  H  0  1  N  N  N  54.317  52.698  80.833  -4.754  -1.928  -1.832  H15  QJJ  38  
QJJ  H16  H16  H  0  1  N  N  N  51.617  48.675  82.548  -3.892   3.157   0.625  H16  QJJ  39  
QJJ  H17  H17  H  0  1  N  N  N  50.016  49.331  82.627  -5.417   2.849  -0.009  H17  QJJ  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
QJJ  F22  C4   SING  N  N   1  
QJJ  C4   C3   DOUB  Y  N   2  
QJJ  C4   C1   SING  Y  N   3  
QJJ  C3   N16  SING  Y  N   4  
QJJ  C1   C2   DOUB  Y  N   5  
QJJ  N16  C5   DOUB  Y  N   6  
QJJ  C2   C5   SING  Y  N   7  
QJJ  C5   C7   SING  N  N   8  
QJJ  C7   N19  SING  N  N   9  
QJJ  C7   O20  DOUB  N  N  10  
QJJ  N19  C14  SING  N  N  11  
QJJ  C14  C8   SING  N  N  12  
QJJ  C14  C12  SING  N  N  13  
QJJ  C8   C12  SING  N  N  14  
QJJ  C12  C15  SING  N  N  15  
QJJ  C11  C13  SING  N  N  16  
QJJ  C11  S23  SING  N  N  17  
QJJ  C13  C15  SING  N  N  18  
QJJ  C13  C9   SING  N  N  19  
QJJ  C15  N17  SING  N  N  20  
QJJ  C15  C10  SING  N  N  21  
QJJ  S23  C6   SING  N  N  22  
QJJ  N17  C6   DOUB  N  N  23  
QJJ  C6   N18  SING  N  N  24  
QJJ  C9   O21  SING  N  N  25  
QJJ  C10  O21  SING  N  N  26  
QJJ  C1   H1   SING  N  N  27  
QJJ  C3   H2   SING  N  N  28  
QJJ  C2   H3   SING  N  N  29  
QJJ  N19  H4   SING  N  N  30  
QJJ  C14  H5   SING  N  N  31  
QJJ  C8   H6   SING  N  N  32  
QJJ  C8   H7   SING  N  N  33  
QJJ  C12  H8   SING  N  N  34  
QJJ  C10  H9   SING  N  N  35  
QJJ  C10  H10  SING  N  N  36  
QJJ  C9   H11  SING  N  N  37  
QJJ  C9   H12  SING  N  N  38  
QJJ  C13  H13  SING  N  N  39  
QJJ  C11  H14  SING  N  N  40  
QJJ  C11  H15  SING  N  N  41  
QJJ  N18  H16  SING  N  N  42  
QJJ  N18  H17  SING  N  N  43  
#   #
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
QJJ  SMILES            ACDLabs               12.01  "C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F"  
QJJ  InChI             InChI                 1.03   "InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1"  
QJJ  InChIKey          InChI                 1.03   OWWIYTVWTQBRDL-FGAILIKWSA-N  
QJJ  SMILES_CANONICAL  CACTVS                3.385  "NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4"  
QJJ  SMILES            CACTVS                3.385  "NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4"  
QJJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC[C@H]3CSC(=N4)N"  
QJJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)N"  
#   #
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
QJJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide"  
QJJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[(1~{S},2~{S})-2-[(4~{a}~{S},7~{a}~{R})-2-azanyl-4,4~{a},5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7~{a}-yl]cyclopropyl]-5-fluoranyl-pyridine-2-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
QJJ  "Create component"  2019-11-05  RCSB  
QJJ  "Initial release"   2019-12-11  RCSB  
##
