data_OQ1
#

_chem_comp.id                                   OQ1
_chem_comp.name                                 "(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H14 F2 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-02
_chem_comp.pdbx_modified_date                   2019-09-13
_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                       268.281
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OQ1
_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       6PM9
_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
OQ1  C1   C1   C  0  1  N  N  S  -0.425  -35.655   1.739  -1.909  -1.140  -0.235  C1   OQ1   1  
OQ1  C2   C2   C  0  1  N  N  R  -0.841  -36.313   0.423  -0.491  -1.694  -0.160  C2   OQ1   2  
OQ1  C3   C3   C  0  1  N  N  R  -0.147  -37.653   0.133   0.300  -1.085   0.985  C3   OQ1   3  
OQ1  C4   C4   C  0  1  N  N  R   1.298  -37.578   0.551   0.013   0.389   1.230  C4   OQ1   4  
OQ1  C5   C5   C  0  1  N  N  N   1.678  -35.238   3.223  -3.220   0.976  -0.531  C5   OQ1   5  
OQ1  C11  C6   C  0  1  N  N  N   2.331  -36.972  -3.804   4.366   0.968  -0.564  C11  OQ1   6  
OQ1  C9   C7   C  0  1  N  N  N   0.941  -37.537  -1.900   2.399  -0.234   0.298  C9   OQ1   7  
OQ1  C12  C8   C  0  1  N  N  N   2.674  -37.639  -5.088   5.812   0.663  -0.959  C12  OQ1   8  
OQ1  C    C9   C  0  1  N  N  S   1.100  -35.642   1.884  -1.819   0.387  -0.354  C    OQ1   9  
OQ1  O    O1   O  0  1  N  N  N   1.562  -36.977   1.807  -1.236   0.883   0.846  O    OQ1  10  
OQ1  O6   O2   O  0  1  N  N  N  -2.245  -36.498   0.429  -0.556  -3.110   0.021  O6   OQ1  11  
OQ1  O7   O3   O  0  1  N  N  N  -0.958  -34.330   1.786  -2.576  -1.674  -1.380  O7   OQ1  12  
OQ1  F    F1   F  0  1  N  N  N   2.086  -33.939   3.224  -3.989   0.702   0.605  F    OQ1  13  
OQ1  N    N1   N  0  1  N  N  N  -0.182  -37.848  -1.323   1.728  -1.254   0.714  N    OQ1  14  
OQ1  S    S1   S  0  1  N  N  N   2.233  -36.993  -0.851   1.372   1.209   0.332  S    OQ1  15  
OQ1  N10  N2   N  0  1  N  N  N   1.112  -37.507  -3.264   3.713  -0.263  -0.111  N10  OQ1  16  
OQ1  F1   F2   F  0  1  N  N  N   0.870  -35.542   4.280  -3.125   2.361  -0.706  F1   OQ1  17  
OQ1  H1   H1   H  0  1  N  N  N  -0.842  -36.248   2.566  -2.458  -1.407   0.668  H1   OQ1  18  
OQ1  H2   H2   H  0  1  N  N  N  -0.575  -35.622  -0.391   0.023  -1.481  -1.097  H2   OQ1  19  
OQ1  H3   H3   H  0  1  N  N  N  -0.662  -38.471   0.658   0.068  -1.637   1.896  H3   OQ1  20  
OQ1  H4   H4   H  0  1  N  N  N   1.625  -38.625   0.640   0.152   0.593   2.292  H4   OQ1  21  
OQ1  H5   H5   H  0  1  N  N  N   2.584  -35.851   3.336  -3.693   0.531  -1.407  H5   OQ1  22  
OQ1  H6   H6   H  0  1  N  N  N   3.147  -37.134  -3.084   4.356   1.702   0.242  H6   OQ1  23  
OQ1  H7   H7   H  0  1  N  N  N   2.205  -35.893  -3.980   3.830   1.368  -1.425  H7   OQ1  24  
OQ1  H8   H8   H  0  1  N  N  N   3.609  -37.215  -5.484   6.298   1.578  -1.296  H8   OQ1  25  
OQ1  H9   H9   H  0  1  N  N  N   2.804  -38.718  -4.917   6.347   0.263  -0.097  H9   OQ1  26  
OQ1  H10  H10  H  0  1  N  N  N   1.863  -37.478  -5.813   5.821  -0.071  -1.764  H10  OQ1  27  
OQ1  H11  H11  H  0  1  N  N  N   1.539  -35.023   1.088  -1.196   0.655  -1.207  H11  OQ1  28  
OQ1  H12  H12  H  0  1  N  N  N  -2.673  -35.669   0.608  -1.013  -3.578  -0.691  H12  OQ1  29  
OQ1  H13  H13  H  0  1  N  N  N  -0.703  -33.915   2.602  -3.507  -1.420  -1.448  H13  OQ1  30  
OQ1  H14  H14  H  0  1  N  N  N   0.397  -37.853  -3.872   4.206  -1.097  -0.099  H14  OQ1  31  
#   #
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
OQ1  C12  C11  SING  N  N   1  
OQ1  C11  N10  SING  N  N   2  
OQ1  N10  C9   SING  N  N   3  
OQ1  C9   N    DOUB  N  N   4  
OQ1  C9   S    SING  N  N   5  
OQ1  N    C3   SING  N  N   6  
OQ1  S    C4   SING  N  N   7  
OQ1  C3   C2   SING  N  N   8  
OQ1  C3   C4   SING  N  N   9  
OQ1  C2   O6   SING  N  N  10  
OQ1  C2   C1   SING  N  N  11  
OQ1  C4   O    SING  N  N  12  
OQ1  C1   O7   SING  N  N  13  
OQ1  C1   C    SING  N  N  14  
OQ1  O    C    SING  N  N  15  
OQ1  C    C5   SING  N  N  16  
OQ1  C5   F    SING  N  N  17  
OQ1  C5   F1   SING  N  N  18  
OQ1  C1   H1   SING  N  N  19  
OQ1  C2   H2   SING  N  N  20  
OQ1  C3   H3   SING  N  N  21  
OQ1  C4   H4   SING  N  N  22  
OQ1  C5   H5   SING  N  N  23  
OQ1  C11  H6   SING  N  N  24  
OQ1  C11  H7   SING  N  N  25  
OQ1  C12  H8   SING  N  N  26  
OQ1  C12  H9   SING  N  N  27  
OQ1  C12  H10  SING  N  N  28  
OQ1  C    H11  SING  N  N  29  
OQ1  O6   H12  SING  N  N  30  
OQ1  O7   H13  SING  N  N  31  
OQ1  N10  H14  SING  N  N  32  
#   #
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
OQ1  SMILES            ACDLabs               12.01  "C1(O)C(C(F)F)OC2C(C1O)N=C(S2)NCC"  
OQ1  InChI             InChI                 1.03   "InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1"  
OQ1  InChIKey          InChI                 1.03   UDQTXCHQKHIQMH-KYGLGHNPSA-N  
OQ1  SMILES_CANONICAL  CACTVS                3.385  "CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2S1)C(F)F"  
OQ1  SMILES            CACTVS                3.385  "CCNC1=N[CH]2[CH](O)[CH](O)[CH](O[CH]2S1)C(F)F"  
OQ1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)C(F)F)O)O"  
OQ1  SMILES            "OpenEye OEToolkits"  2.0.7  "CCNC1=NC2C(C(C(OC2S1)C(F)F)O)O"  
#   #
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
OQ1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol"  
OQ1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{a}~{R},5~{S},6~{S},7~{R},7~{a}~{R})-5-[bis(fluoranyl)methyl]-2-(ethylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OQ1  "Create component"  2019-07-02  RCSB  
OQ1  "Initial release"   2019-09-18  RCSB  
##
