data_F83
#

_chem_comp.id                                   F83
_chem_comp.name                                 "(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H17 Cl N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-03-09
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       352.836
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F83
_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       2G8N
_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
F83  O1    O1    O   0  1  N  N  N  27.556  59.514  -31.922   7.085   1.495  -0.232  O1    F83   1  
F83  C1    C1    C   0  1  N  N  N  28.235  59.129  -30.724   5.848   2.049   0.220  C1    F83   2  
F83  C2    C2    C   0  1  N  N  R  27.293  59.330  -29.538   4.776   0.957   0.236  C2    F83   3  
F83  N1    N1    N   0  1  N  N  N  27.128  60.766  -29.256   4.505   0.511  -1.138  N1    F83   4  
F83  C3    C3    C   0  1  N  N  N  26.042  60.975  -28.284   3.754  -0.741  -1.033  C3    F83   5  
F83  C4    C4    C   0  1  Y  N  N  26.234  60.122  -27.026   2.505  -0.548  -0.214  C4    F83   6  
F83  C5    C5    C   0  1  Y  N  N  25.557  60.456  -25.858   1.468  -1.457  -0.353  C5    F83   7  
F83  C6    C6    C   0  1  Y  N  N  25.702  59.669  -24.716   0.310  -1.311   0.384  C6    F83   8  
F83  C7    C7    C   0  1  Y  N  N  26.512  58.543  -24.742   0.183  -0.254   1.266  C7    F83   9  
F83  C8    C8    C   0  1  Y  N  N  27.193  58.207  -25.910   1.214   0.654   1.404  C8    F83  10  
F83  C9    C9    C   0  1  Y  N  N  27.062  58.995  -27.048   2.375   0.507   0.664  C9    F83  11  
F83  C10   C10   C   0  1  N  N  N  27.874  58.649  -28.296   3.484   1.515   0.836  C10   F83  12  
F83  S1    S1    S   0  1  N  N  N  24.944  60.163  -23.217  -1.003  -2.472   0.203  S1    F83  13  
F83  O2    O2    O   0  1  N  N  N  23.544  59.870  -23.258  -1.720  -2.437   1.430  O2    F83  14  
F83  O3    O3    O   0  1  N  N  N  25.135  61.636  -23.035  -0.418  -3.630  -0.375  O3    F83  15  
F83  N2    N2    N   0  1  N  N  N  25.657  59.387  -21.968  -2.040  -1.872  -0.941  N2    F83  16  
F83  C11   C11   C   0  1  Y  N  N  25.019  58.303  -21.208  -2.736  -0.685  -0.699  C11   F83  17  
F83  C12   C12   C   0  1  Y  N  N  24.345  57.266  -21.856  -2.346   0.491  -1.326  C12   F83  18  
F83  C13   C13   C   0  1  Y  N  N  23.784  56.230  -21.112  -3.037   1.663  -1.085  C13   F83  19  
F83  C14   C14   C   0  1  Y  N  N  23.894  56.226  -19.727  -4.116   1.666  -0.220  C14   F83  20  
F83  C15   C15   C   0  1  Y  N  N  24.559  57.263  -19.079  -4.507   0.495   0.407  C15   F83  21  
F83  C16   C16   C   0  1  Y  N  N  25.120  58.299  -19.821  -3.824  -0.680   0.165  C16   F83  22  
F83  CL1   CL1   CL  0  0  N  N  N  23.255  54.913  -18.787  -4.982   3.140   0.081  CL1   F83  23  
F83  HO1   HO1   H   0  1  N  N  N  26.626  59.599  -31.746   7.732   2.215  -0.227  HO1   F83  24  
F83  H11   1H1   H   0  1  N  N  N  28.530  58.071  -30.788   5.974   2.449   1.226  H11   F83  25  
F83  H12A  2H1   H   0  0  N  N  N  29.138  59.744  -30.592   5.541   2.849  -0.454  H12A  F83  26  
F83  H2    H2    H   0  1  N  N  N  26.317  58.890  -29.788   5.123   0.114   0.835  H2    F83  27  
F83  HN1   HN1   H   0  1  N  N  N  27.981  61.127  -28.879   5.397   0.281  -1.550  HN1   F83  28  
F83  H31   1H3   H   0  1  N  N  N  26.028  62.036  -27.993   4.380  -1.497  -0.559  H31   F83  29  
F83  H32   2H3   H   0  1  N  N  N  25.095  60.679  -28.758   3.479  -1.079  -2.032  H32   F83  30  
F83  H5    H5    H   0  1  N  N  N  24.918  61.326  -25.835   1.566  -2.284  -1.042  H5    F83  31  
F83  H7    H7    H   0  1  N  N  N  26.614  57.929  -23.860  -0.722  -0.138   1.845  H7    F83  32  
F83  H8    H8    H   0  1  N  N  N  27.825  57.331  -25.932   1.115   1.480   2.093  H8    F83  33  
F83  H101  1H10  H   0  0  N  N  N  27.854  57.559  -28.444   3.633   1.714   1.897  H101  F83  34  
F83  H102  2H10  H   0  0  N  N  N  28.905  59.004  -28.152   3.217   2.440   0.326  H102  F83  35  
F83  HN2   HN2   H   0  1  N  N  N  26.483  58.979  -22.356  -2.163  -2.344  -1.779  HN2   F83  36  
F83  H12   H12   H   0  1  N  N  N  24.259  57.267  -22.933  -1.504   0.489  -2.002  H12   F83  37  
F83  H13   H13   H   0  1  N  N  N  23.262  55.428  -21.613  -2.733   2.578  -1.573  H13   F83  38  
F83  H15   H15   H   0  1  N  N  N  24.640  57.264  -18.002  -5.350   0.501   1.082  H15   F83  39  
F83  H16   H16   H   0  1  N  N  N  25.636  59.103  -19.317  -4.130  -1.593   0.654  H16   F83  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
F83  O1   C1    SING  N  N   1  
F83  O1   HO1   SING  N  N   2  
F83  C1   C2    SING  N  N   3  
F83  C1   H11   SING  N  N   4  
F83  C1   H12A  SING  N  N   5  
F83  C2   N1    SING  N  N   6  
F83  C2   C10   SING  N  N   7  
F83  C2   H2    SING  N  N   8  
F83  N1   C3    SING  N  N   9  
F83  N1   HN1   SING  N  N  10  
F83  C3   C4    SING  N  N  11  
F83  C3   H31   SING  N  N  12  
F83  C3   H32   SING  N  N  13  
F83  C4   C5    DOUB  Y  N  14  
F83  C4   C9    SING  Y  N  15  
F83  C5   C6    SING  Y  N  16  
F83  C5   H5    SING  N  N  17  
F83  C6   C7    DOUB  Y  N  18  
F83  C6   S1    SING  N  N  19  
F83  C7   C8    SING  Y  N  20  
F83  C7   H7    SING  N  N  21  
F83  C8   C9    DOUB  Y  N  22  
F83  C8   H8    SING  N  N  23  
F83  C9   C10   SING  N  N  24  
F83  C10  H101  SING  N  N  25  
F83  C10  H102  SING  N  N  26  
F83  S1   O2    DOUB  N  N  27  
F83  S1   O3    DOUB  N  N  28  
F83  S1   N2    SING  N  N  29  
F83  N2   C11   SING  N  N  30  
F83  N2   HN2   SING  N  N  31  
F83  C11  C12   DOUB  Y  N  32  
F83  C11  C16   SING  Y  N  33  
F83  C12  C13   SING  Y  N  34  
F83  C12  H12   SING  N  N  35  
F83  C13  C14   DOUB  Y  N  36  
F83  C13  H13   SING  N  N  37  
F83  C14  C15   SING  Y  N  38  
F83  C14  CL1   SING  N  N  39  
F83  C15  C16   DOUB  Y  N  40  
F83  C15  H15   SING  N  N  41  
F83  C16  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
F83  SMILES            ACDLabs               10.04  "Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO"  
F83  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3"  
F83  SMILES            CACTVS                3.341  "OC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3"  
F83  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl"  
F83  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO)Cl"  
F83  InChI             InChI                 1.03   "InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1"  
F83  InChIKey          InChI                 1.03   YTBGBMPLINFTBQ-OAHLLOKOSA-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
F83  "SYSTEMATIC NAME"  ACDLabs               10.04  "(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide"  
F83  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F83  "Create component"   2006-03-09  RCSB  
F83  "Modify descriptor"  2011-06-04  RCSB  
F83  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     F83
_pdbx_chem_comp_synonyms.name        "3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
