data_AZX
# 
_chem_comp.id                                    AZX 
_chem_comp.name                                  4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 Cl F3 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        478.870 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AZX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
AZX F29  F29  F  0 1 N N N -4.420  40.894 0.742  -7.057 -2.303 -0.012 F29  AZX 1  
AZX C27  C27  C  0 1 N N N -4.367  40.327 1.928  -5.720 -2.003 0.268  C27  AZX 2  
AZX F30  F30  F  0 1 N N N -4.720  39.057 1.850  -5.479 -2.175 1.635  F30  AZX 3  
AZX F31  F31  F  0 1 N N N -3.145  40.352 2.467  -4.888 -2.859 -0.464 F31  AZX 4  
AZX C24  C24  C  0 1 N N R -5.252  41.173 2.851  -5.429 -0.553 -0.123 C24  AZX 5  
AZX O25  O25  O  0 1 N N N -4.735  42.521 2.738  -5.675 -0.377 -1.520 O25  AZX 6  
AZX C26  C26  C  0 1 N N N -6.718  41.208 2.459  -6.339 0.382  0.677  C26  AZX 7  
AZX C23  C23  C  0 1 N N N -5.065  40.713 4.285  -3.988 -0.230 0.178  C23  AZX 8  
AZX O28  O28  O  0 1 N N N -5.456  39.622 4.662  -3.393 -0.853 1.031  O28  AZX 9  
AZX N22  N22  N  0 1 N N N -4.461  41.561 5.101  -3.361 0.750  -0.502 N22  AZX 10 
AZX C18  C18  C  0 1 Y N N -4.052  41.263 6.372  -2.061 1.128  -0.145 C18  AZX 11 
AZX C17  C17  C  0 1 Y N N -4.029  39.980 6.950  -1.598 0.894  1.143  C17  AZX 12 
AZX C16  C16  C  0 1 Y N N -3.556  39.839 8.276  -0.315 1.269  1.492  C16  AZX 13 
AZX C19  C19  C  0 1 Y N N -3.563  42.410 7.195  -1.230 1.734  -1.080 C19  AZX 14 
AZX CL1  CL1  CL 0 0 N N N -3.628  44.043 6.473  -1.803 2.024  -2.693 CL1  AZX 15 
AZX C20  C20  C  0 1 Y N N -3.111  42.221 8.509  0.052  2.106  -0.724 C20  AZX 16 
AZX C15  C15  C  0 1 Y N N -3.090  40.923 9.056  0.508  1.877  0.562  C15  AZX 17 
AZX S12  S12  S  0 1 N N N -2.588  40.741 10.614 2.143  2.353  1.013  S12  AZX 18 
AZX O14  O14  O  0 1 N N N -1.816  39.557 10.874 2.520  3.390  0.116  O14  AZX 19 
AZX O15  O15  O  0 1 N N N -1.785  41.886 10.964 2.141  2.510  2.425  O15  AZX 20 
AZX C1   C1   C  0 1 Y N N -3.949  40.731 11.420 3.199  0.986  0.666  C1   AZX 21 
AZX C6   C6   C  0 1 Y N N -4.499  41.929 11.893 3.425  0.027  1.636  C6   AZX 22 
AZX C5   C5   C  0 1 Y N N -5.702  41.928 12.598 4.251  -1.046 1.371  C5   AZX 23 
AZX C2   C2   C  0 1 Y N N -4.589  39.525 11.603 3.794  0.874  -0.578 C2   AZX 24 
AZX C3   C3   C  0 1 Y N N -5.794  39.505 12.291 4.622  -0.194 -0.857 C3   AZX 25 
AZX C4   C4   C  0 1 Y N N -6.350  40.702 12.788 4.859  -1.162 0.120  C4   AZX 26 
AZX C7   C7   C  0 1 N N N -7.665  40.597 13.537 5.746  -2.309 -0.171 C7   AZX 27 
AZX O8   O8   O  0 1 N N N -7.735  39.693 14.386 5.399  -3.436 0.127  O8   AZX 28 
AZX N9   N9   N  0 1 N N N -8.702  41.437 13.266 6.938  -2.105 -0.766 N9   AZX 29 
AZX C11  C11  C  0 1 N N N -8.839  42.231 12.044 7.857  -3.228 -0.968 C11  AZX 30 
AZX C10  C10  C  0 1 N N N -9.832  41.626 14.186 7.314  -0.761 -1.210 C10  AZX 31 
AZX HO25 HO25 H  0 0 N N N -4.622  42.891 3.606  -5.132 -0.940 -2.089 HO25 AZX 32 
AZX H261 1H26 H  0 0 N N N -7.340  41.216 3.366  -6.151 0.248  1.742  H261 AZX 33 
AZX H262 2H26 H  0 0 N N N -6.918  42.114 1.869  -6.132 1.416  0.398  H262 AZX 34 
AZX H263 3H26 H  0 0 N N N -6.958  40.318 1.858  -7.381 0.149  0.459  H263 AZX 35 
AZX HN22 HN22 H  0 0 N N N -4.291  42.487 4.764  -3.810 1.193  -1.238 HN22 AZX 36 
AZX H17  H17  H  0 1 N N N -4.366  39.119 6.392  -2.239 0.420  1.870  H17  AZX 37 
AZX H16  H16  H  0 1 N N N -3.550  38.852 8.715  0.046  1.087  2.494  H16  AZX 38 
AZX H20  H20  H  0 1 N N N -2.781  43.065 9.097  0.698  2.577  -1.449 H20  AZX 39 
AZX H6   H6   H  0 1 N N N -3.987  42.862 11.710 2.954  0.118  2.604  H6   AZX 40 
AZX H5   H5   H  0 1 N N N -6.121  42.845 12.986 4.427  -1.794 2.130  H5   AZX 41 
AZX H2   H2   H  0 1 N N N -4.161  38.611 11.218 3.610  1.624  -1.333 H2   AZX 42 
AZX H3   H3   H  0 1 N N N -6.308  38.568 12.447 5.086  -0.280 -1.828 H3   AZX 43 
AZX H111 1H11 H  0 0 N N N -8.873  43.300 12.302 7.658  -3.690 -1.935 H111 AZX 44 
AZX H112 2H11 H  0 0 N N N -7.979  42.041 11.385 8.884  -2.866 -0.942 H112 AZX 45 
AZX H113 3H11 H  0 0 N N N -9.768  41.949 11.526 7.711  -3.964 -0.177 H113 AZX 46 
AZX H101 1H10 H  0 0 N N N -9.460  41.673 15.220 6.545  -0.050 -0.909 H101 AZX 47 
AZX H102 2H10 H  0 0 N N N -10.352 42.564 13.940 8.265  -0.481 -0.755 H102 AZX 48 
AZX H103 3H10 H  0 0 N N N -10.531 40.782 14.086 7.414  -0.752 -2.295 H103 AZX 49 
# 
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 
AZX F29 C27  SING N N 1  
AZX C27 F30  SING N N 2  
AZX C27 F31  SING N N 3  
AZX C27 C24  SING N N 4  
AZX C24 C26  SING N N 5  
AZX C24 O25  SING N N 6  
AZX C24 C23  SING N N 7  
AZX O25 HO25 SING N N 8  
AZX C26 H261 SING N N 9  
AZX C26 H262 SING N N 10 
AZX C26 H263 SING N N 11 
AZX C23 O28  DOUB N N 12 
AZX C23 N22  SING N N 13 
AZX N22 C18  SING N N 14 
AZX N22 HN22 SING N N 15 
AZX C18 C17  DOUB Y N 16 
AZX C18 C19  SING Y N 17 
AZX C17 C16  SING Y N 18 
AZX C17 H17  SING N N 19 
AZX C16 C15  DOUB Y N 20 
AZX C16 H16  SING N N 21 
AZX C19 CL1  SING N N 22 
AZX C19 C20  DOUB Y N 23 
AZX C20 C15  SING Y N 24 
AZX C20 H20  SING N N 25 
AZX C15 S12  SING N N 26 
AZX S12 O14  DOUB N N 27 
AZX S12 O15  DOUB N N 28 
AZX S12 C1   SING N N 29 
AZX C1  C2   DOUB Y N 30 
AZX C1  C6   SING Y N 31 
AZX C6  C5   DOUB Y N 32 
AZX C6  H6   SING N N 33 
AZX C5  C4   SING Y N 34 
AZX C5  H5   SING N N 35 
AZX C2  C3   SING Y N 36 
AZX C2  H2   SING N N 37 
AZX C3  C4   DOUB Y N 38 
AZX C3  H3   SING N N 39 
AZX C4  C7   SING N N 40 
AZX C7  N9   SING N N 41 
AZX C7  O8   DOUB N N 42 
AZX N9  C11  SING N N 43 
AZX N9  C10  SING N N 44 
AZX C11 H111 SING N N 45 
AZX C11 H112 SING N N 46 
AZX C11 H113 SING N N 47 
AZX C10 H101 SING N N 48 
AZX C10 H102 SING N N 49 
AZX C10 H103 SING N N 50 
# 
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 
AZX SMILES           ACDLabs              10.04 Clc1cc(ccc1NC(=O)C(O)(C)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N(C)C)cc2                                                                                                 
AZX InChI            InChI                1.02b InChI=1/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1/f/h24H 
AZX InChIKey         InChI                1.02b DTDZLJHKVNTQGZ-VGUBEVBKDZ                                                                                                                                      
AZX SMILES_CANONICAL CACTVS               3.341 CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2                                                                                         
AZX SMILES           CACTVS               3.341 CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O)C(F)(F)F)c(Cl)c2                                                                                           
AZX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O                                                                                             
AZX SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)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 
AZX "SYSTEMATIC NAME" ACDLabs              10.04 4-[(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-N,N-dimethylbenzamide 
AZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]amino]phenyl]sulfonyl-N,N-dimethyl-benzamide 
# 
