data_F21
#

_chem_comp.id                                   F21
_chem_comp.name                                 "(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H19 F N2 O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-03-03
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       330.441
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F21
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2G72
_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
F21  C12   C12   C  0  1  N  N  N  25.419  45.108  12.805   2.800   1.495   0.185  C12   F21   1  
F21  C13   C13   C  0  1  N  N  N  24.724  45.490  11.493   4.277   1.809   0.432  C13   F21   2  
F21  S2    S2    S  0  1  N  N  N  25.994  46.079  10.316   5.244   1.314  -1.023  S2    F21   3  
F21  C15   C15   C  0  1  N  N  N  27.325  44.826  10.397   4.792  -0.442  -1.108  C15   F21   4  
F21  C14   C14   C  0  1  N  N  N  27.621  44.547  11.875   3.276  -0.567  -1.222  C14   F21   5  
F21  N1    N1    N  0  1  N  N  N  26.392  44.043  12.511   2.638   0.061  -0.063  N1    F21   6  
F21  S1    S1    S  0  1  N  N  N  26.733  43.138  13.822   1.734  -0.857   0.977  S1    F21   7  
F21  O2    O2    O  0  1  N  N  N  25.519  42.496  14.216   2.187  -2.193   0.806  O2    F21   8  
F21  O1    O1    O  0  1  N  N  N  27.717  42.084  13.409   1.719  -0.145   2.207  O1    F21   9  
F21  C7    C7    C  0  1  Y  N  N  27.421  43.945  15.213   0.073  -0.836   0.390  C7    F21  10  
F21  C8    C8    C  0  1  Y  N  N  27.766  43.162  16.312  -0.800   0.141   0.824  C8    F21  11  
F21  C9    C9    C  0  1  Y  N  N  28.351  43.729  17.441  -2.109   0.163   0.367  C9    F21  12  
F21  C1    C1    C  0  1  N  N  N  28.598  42.865  18.684  -3.034   1.241   0.864  C1    F21  13  
F21  N2    N2    N  0  1  N  N  N  29.423  43.541  19.701  -4.170   1.414  -0.043  N2    F21  14  
F21  C3    C3    C  0  1  N  N  R  29.020  44.941  19.903  -4.819   0.101  -0.163  C3    F21  15  
F21  C11   C11   C  0  1  N  N  N  29.794  45.577  21.060  -6.200   0.268  -0.800  C11   F21  16  
F21  F1    F1    F  0  1  N  N  N  29.153  45.288  22.254  -6.988   1.098   0.005  F1    F21  17  
F21  C4    C4    C  0  1  N  N  N  29.300  45.755  18.639  -3.952  -0.800  -1.045  C4    F21  18  
F21  C10   C10   C  0  1  Y  N  N  28.599  45.100  17.448  -2.536  -0.797  -0.527  C10   F21  19  
F21  C5    C5    C  0  1  Y  N  N  28.249  45.887  16.354  -1.660  -1.778  -0.962  C5    F21  20  
F21  C6    C6    C  0  1  Y  N  N  27.657  45.315  15.233  -0.357  -1.798  -0.504  C6    F21  21  
F21  H121  1H12  H  0  0  N  N  N  24.680  44.757  13.540   2.449   2.055  -0.682  H121  F21  22  
F21  H122  2H12  H  0  0  N  N  N  25.936  45.983  13.225   2.217   1.780   1.061  H122  F21  23  
F21  H131  1H13  H  0  0  N  N  N  23.983  46.282  11.676   4.399   2.878   0.603  H131  F21  24  
F21  H132  2H13  H  0  0  N  N  N  24.207  44.613  11.076   4.626   1.257   1.305  H132  F21  25  
F21  H151  1H15  H  0  0  N  N  N  28.228  45.195   9.889   5.263  -0.897  -1.980  H151  F21  26  
F21  H152  2H15  H  0  0  N  N  N  27.002  43.901   9.897   5.131  -0.949  -0.205  H152  F21  27  
F21  H141  1H14  H  0  0  N  N  N  27.951  45.470  12.373   3.000  -1.620  -1.262  H141  F21  28  
F21  H142  2H14  H  0  0  N  N  N  28.419  43.795  11.959   2.938  -0.068  -2.130  H142  F21  29  
F21  H8    H8    H  0  1  N  N  N  27.577  42.099  16.288  -0.463   0.892   1.523  H8    F21  30  
F21  H11   1H1   H  0  1  N  N  N  29.143  41.967  18.359  -3.405   0.969   1.852  H11   F21  31  
F21  H12   2H1   H  0  1  N  N  N  27.625  42.622  19.135  -2.485   2.180   0.935  H12   F21  32  
F21  HN2   HN2   H  0  1  N  N  N  29.323  43.053  20.568  -4.824   2.024   0.425  HN2   F21  33  
F21  H3    H3    H  0  1  N  N  N  27.945  44.945  20.135  -4.924  -0.347   0.825  H3    F21  34  
F21  H111  1H11  H  0  0  N  N  N  29.837  46.667  20.919  -6.677  -0.708  -0.893  H111  F21  35  
F21  H112  2H11  H  0  0  N  N  N  30.817  45.172  21.084  -6.092   0.716  -1.788  H112  F21  36  
F21  H41   1H4   H  0  1  N  N  N  30.384  45.787  18.455  -4.345  -1.816  -1.023  H41   F21  37  
F21  H42   2H4   H  0  1  N  N  N  28.921  46.779  18.770  -3.965  -0.427  -2.069  H42   F21  38  
F21  H5    H5    H  0  1  N  N  N  28.439  46.950  16.376  -1.997  -2.529  -1.661  H5    F21  39  
F21  H6    H6    H  0  1  N  N  N  27.384  45.928  14.387   0.324  -2.565  -0.844  H6    F21  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
F21  C12  C13   SING  N  N   1  
F21  C12  N1    SING  N  N   2  
F21  C12  H121  SING  N  N   3  
F21  C12  H122  SING  N  N   4  
F21  C13  S2    SING  N  N   5  
F21  C13  H131  SING  N  N   6  
F21  C13  H132  SING  N  N   7  
F21  S2   C15   SING  N  N   8  
F21  C15  C14   SING  N  N   9  
F21  C15  H151  SING  N  N  10  
F21  C15  H152  SING  N  N  11  
F21  C14  N1    SING  N  N  12  
F21  C14  H141  SING  N  N  13  
F21  C14  H142  SING  N  N  14  
F21  N1   S1    SING  N  N  15  
F21  S1   O2    DOUB  N  N  16  
F21  S1   O1    DOUB  N  N  17  
F21  S1   C7    SING  N  N  18  
F21  C7   C8    SING  Y  N  19  
F21  C7   C6    DOUB  Y  N  20  
F21  C8   C9    DOUB  Y  N  21  
F21  C8   H8    SING  N  N  22  
F21  C9   C1    SING  N  N  23  
F21  C9   C10   SING  Y  N  24  
F21  C1   N2    SING  N  N  25  
F21  C1   H11   SING  N  N  26  
F21  C1   H12   SING  N  N  27  
F21  N2   C3    SING  N  N  28  
F21  N2   HN2   SING  N  N  29  
F21  C3   C11   SING  N  N  30  
F21  C3   C4    SING  N  N  31  
F21  C3   H3    SING  N  N  32  
F21  C11  F1    SING  N  N  33  
F21  C11  H111  SING  N  N  34  
F21  C11  H112  SING  N  N  35  
F21  C4   C10   SING  N  N  36  
F21  C4   H41   SING  N  N  37  
F21  C4   H42   SING  N  N  38  
F21  C10  C5    DOUB  Y  N  39  
F21  C5   C6    SING  Y  N  40  
F21  C5   H5    SING  N  N  41  
F21  C6   H6    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
F21  SMILES            ACDLabs               10.04  "O=S(=O)(N1CCSCC1)c2ccc3c(c2)CNC(CF)C3"  
F21  SMILES_CANONICAL  CACTVS                3.341  "FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3"  
F21  SMILES            CACTVS                3.341  "FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3"  
F21  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF"  
F21  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc1S(=O)(=O)N3CCSCC3)CNC(C2)CF"  
F21  InChI             InChI                 1.03   "InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1"  
F21  InChIKey          InChI                 1.03   SBUKSNPHYWXCDG-CYBMUJFWSA-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
F21  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline"  
F21  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(3R)-3-(fluoromethyl)-7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinoline"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F21  "Create component"   2006-03-03  RCSB  
F21  "Modify descriptor"  2011-06-04  RCSB  
F21  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     F21
_pdbx_chem_comp_synonyms.name        "3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
