data_A75
# 
_chem_comp.id                                    A75 
_chem_comp.name                                  "2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-04 
_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                        331.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A75 
_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        1YW8 
_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 
A75 C1   C1  C 0 1 N N N 19.995 33.686 15.984 4.956  -1.287 -0.244 C1   A75 1  
A75 C2   C2  C 0 1 N N N 18.475 33.811 15.783 3.745  -1.910 -0.936 C2   A75 2  
A75 C3   C3  C 0 1 Y N N 17.697 32.568 16.215 2.555  -0.988 -0.856 C3   A75 3  
A75 C4   C4  C 0 1 Y N N 18.349 31.278 16.378 2.483  0.047  0.042  C4   A75 4  
A75 C5   C5  C 0 1 N N N 19.857 31.111 16.119 3.590  0.357  1.016  C5   A75 5  
A75 C6   C6  C 0 1 N N N 20.554 32.339 15.492 4.531  -0.837 1.159  C6   A75 6  
A75 C7   C7  C 0 1 Y N N 16.304 32.677 16.465 1.501  -1.218 -1.738 C7   A75 7  
A75 C8   C8  C 0 1 Y N N 15.545 31.560 16.864 0.378  -0.423 -1.724 C8   A75 8  
A75 C9   C9  C 0 1 Y N N 16.164 30.310 17.025 0.282  0.623  -0.814 C9   A75 9  
A75 C10  C10 C 0 1 Y N N 17.552 30.159 16.787 1.342  0.865  0.069  C10  A75 10 
A75 C11  C11 C 0 1 N N N 18.205 28.739 16.986 1.257  1.976  1.032  C11  A75 11 
A75 O12  O12 O 0 1 N N N 17.810 27.765 16.151 0.725  1.771  2.253  O12  A75 12 
A75 O13  O13 O 0 1 N N N 19.009 28.540 17.861 1.668  3.078  0.726  O13  A75 13 
A75 N14  N14 N 0 1 N N N 15.310 29.188 17.444 -0.848 1.429  -0.790 N14  A75 14 
A75 S15  S15 S 0 1 N N N 14.671 28.865 18.918 -2.339 0.774  -1.091 S15  A75 15 
A75 C16  C16 C 0 1 Y N N 16.049 28.555 20.006 -2.623 -0.472 0.122  C16  A75 16 
A75 O17  O17 O 0 1 N N N 13.909 27.641 18.782 -3.277 1.804  -0.814 O17  A75 17 
A75 O18  O18 O 0 1 N N N 13.974 30.060 19.363 -2.215 0.085  -2.329 O18  A75 18 
A75 C19  C19 C 0 1 Y N N 16.655 29.649 20.759 -2.235 -1.776 -0.122 C19  A75 19 
A75 C20  C20 C 0 1 Y N N 17.776 29.380 21.645 -2.454 -2.752 0.833  C20  A75 20 
A75 C21  C21 C 0 1 Y N N 18.291 28.026 21.778 -3.068 -2.425 2.027  C21  A75 21 
A75 C22  C22 C 0 1 Y N N 17.683 26.937 21.025 -3.460 -1.122 2.269  C22  A75 22 
A75 C23  C23 C 0 1 Y N N 16.564 27.198 20.140 -3.238 -0.145 1.317  C23  A75 23 
A75 H11  1H1 H 0 1 N N N 20.194 33.754 17.064 5.304  -0.427 -0.816 H11  A75 24 
A75 H12A 2H1 H 0 0 N N N 20.487 34.492 15.420 5.754  -2.025 -0.167 H12A A75 25 
A75 H21A 1H2 H 0 0 N N N 18.300 33.946 14.706 3.986  -2.096 -1.982 H21A A75 26 
A75 H22A 2H2 H 0 0 N N N 18.119 34.663 16.382 3.500  -2.855 -0.451 H22A A75 27 
A75 H51  1H5 H 0 1 N N N 19.957 30.293 15.391 4.153  1.218  0.656  H51  A75 28 
A75 H52  2H5 H 0 1 N N N 20.341 30.911 17.086 3.157  0.592  1.988  H52  A75 29 
A75 H61  1H6 H 0 1 N N N 21.612 32.299 15.791 5.411  -0.544 1.733  H61  A75 30 
A75 H62  2H6 H 0 1 N N N 20.416 32.290 14.402 4.016  -1.652 1.666  H62  A75 31 
A75 H7   H7  H 0 1 N N N 15.817 33.634 16.347 1.567  -2.033 -2.444 H7   A75 32 
A75 H8   H8  H 0 1 N N N 14.486 31.665 17.046 -0.430 -0.616 -2.414 H8   A75 33 
A75 H12  H12 H 0 1 N N N 18.257 26.956 16.373 0.669  2.500  2.886  H12  A75 34 
A75 H14  H14 H 0 1 N N N 14.505 29.280 16.859 -0.765 2.376  -0.595 H14  A75 35 
A75 H19  H19 H 0 1 N N N 16.272 30.654 20.658 -1.756 -2.031 -1.055 H19  A75 36 
A75 H20  H20 H 0 1 N N N 18.227 30.186 22.205 -2.147 -3.770 0.644  H20  A75 37 
A75 H21  H21 H 0 1 N N N 19.125 27.828 22.435 -3.241 -3.189 2.772  H21  A75 38 
A75 H22  H22 H 0 1 N N N 18.067 25.933 21.126 -3.940 -0.867 3.203  H22  A75 39 
A75 H23  H23 H 0 1 N N N 16.114 26.390 19.582 -3.544 0.873  1.506  H23  A75 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 
A75 C1  C2   SING N N 1  
A75 C1  C6   SING N N 2  
A75 C1  H11  SING N N 3  
A75 C1  H12A SING N N 4  
A75 C2  C3   SING N N 5  
A75 C2  H21A SING N N 6  
A75 C2  H22A SING N N 7  
A75 C3  C4   SING Y N 8  
A75 C3  C7   DOUB Y N 9  
A75 C4  C5   SING N N 10 
A75 C4  C10  DOUB Y N 11 
A75 C5  C6   SING N N 12 
A75 C5  H51  SING N N 13 
A75 C5  H52  SING N N 14 
A75 C6  H61  SING N N 15 
A75 C6  H62  SING N N 16 
A75 C7  C8   SING Y N 17 
A75 C7  H7   SING N N 18 
A75 C8  C9   DOUB Y N 19 
A75 C8  H8   SING N N 20 
A75 C9  C10  SING Y N 21 
A75 C9  N14  SING N N 22 
A75 C10 C11  SING N N 23 
A75 C11 O12  SING N N 24 
A75 C11 O13  DOUB N N 25 
A75 O12 H12  SING N N 26 
A75 N14 S15  SING N N 27 
A75 N14 H14  SING N N 28 
A75 S15 C16  SING N N 29 
A75 S15 O17  DOUB N N 30 
A75 S15 O18  DOUB N N 31 
A75 C16 C19  SING Y N 32 
A75 C16 C23  DOUB Y N 33 
A75 C19 C20  DOUB Y N 34 
A75 C19 H19  SING N N 35 
A75 C20 C21  SING Y N 36 
A75 C20 H20  SING N N 37 
A75 C21 C22  DOUB Y N 38 
A75 C21 H21  SING N N 39 
A75 C22 C23  SING Y N 40 
A75 C22 H22  SING N N 41 
A75 C23 H23  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 
A75 SMILES           ACDLabs              10.04 O=S(=O)(c1ccccc1)Nc2ccc3c(c2C(=O)O)CCCC3                                                                                             
A75 InChI            InChI                1.02b InChI=1/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)/f/h19H 
A75 InChIKey         InChI                1.02b RRXVUYHFDBLTEL-LILDFLRNCD                                                                                                            
A75 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3                                                                                             
A75 SMILES           CACTVS               3.341 OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3                                                                                             
A75 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3                                                                                           
A75 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3                                                                                           
# 
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 
A75 "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid" 
A75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(phenylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid"   
# 
