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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b YTBGBMPLINFTBQ-OAHLLOKOBK                                                                                                        
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                                                                                       
# 
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 
# 
