data_OYQ
# 
_chem_comp.id                                    OYQ 
_chem_comp.name                                  "(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-09-30 
_chem_comp.pdbx_modified_date                    2011-08-05 
_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                        284.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OYQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3OYQ 
_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 
OYQ CAA  CAA  C 0 1 N N N -0.291 10.245 14.908 8.033  0.651  0.431  CAA  OYQ 1  
OYQ CAB  CAB  C 0 1 N N N 0.327  8.121  13.167 5.925  -0.415 -1.392 CAB  OYQ 2  
OYQ NAC  NAC  N 0 1 N N N -5.346 -0.452 16.060 -5.488 0.019  -1.364 NAC  OYQ 3  
OYQ OAD  OAD  O 0 1 N N N -4.763 6.714  13.032 1.579  0.735  0.421  OAD  OYQ 4  
OYQ OAE  OAE  O 0 1 N N N -5.377 1.240  18.045 -4.783 1.861  0.119  OAE  OYQ 5  
OYQ OAF  OAF  O 0 1 N N N -7.316 1.181  16.540 -5.435 -0.355 1.074  OAF  OYQ 6  
OYQ CAG  CAG  C 0 1 Y N N -5.192 4.403  14.520 -0.825 0.382  -0.489 CAG  OYQ 7  
OYQ CAH  CAH  C 0 1 Y N N -3.102 3.228  14.768 -1.453 -1.753 0.419  CAH  OYQ 8  
OYQ CAI  CAI  C 0 1 Y N N -5.837 3.389  15.243 -2.146 0.784  -0.447 CAI  OYQ 9  
OYQ CAJ  CAJ  C 0 1 Y N N -3.726 2.244  15.498 -2.770 -1.341 0.468  CAJ  OYQ 10 
OYQ CAK  CAK  C 0 1 N N N -0.952 8.919  15.092 6.575  1.112  0.476  CAK  OYQ 11 
OYQ CAL  CAL  C 0 1 N N N -2.631 7.319  12.222 3.289  -0.820 -0.054 CAL  OYQ 12 
OYQ CAM  CAM  C 0 1 N N N -2.052 8.430  13.006 4.200  0.375  0.233  CAM  OYQ 13 
OYQ NAN  NAN  N 0 1 N N N -3.040 5.259  13.564 0.863  -1.301 -0.096 NAN  OYQ 14 
OYQ CAO  CAO  C 0 1 N N N -3.575 6.435  12.959 1.849  -0.405 0.108  CAO  OYQ 15 
OYQ CAP  CAP  C 0 1 Y N N -3.817 4.307  14.293 -0.474 -0.890 -0.055 CAP  OYQ 16 
OYQ CAQ  CAQ  C 0 1 Y N N -5.092 2.298  15.743 -3.117 -0.076 0.031  CAQ  OYQ 17 
OYQ CAR  CAR  C 0 1 N N S -0.962 8.016  13.916 5.662  -0.047 0.069  CAR  OYQ 18 
OYQ SAS  SAS  S 0 1 N N N -5.844 0.983  16.691 -4.801 0.441  0.082  SAS  OYQ 19 
OYQ HAA  HAA  H 0 1 N N N -0.349 10.818 15.845 8.172  -0.181 1.122  HAA  OYQ 20 
OYQ HAAA HAAA H 0 0 N N N 0.764  10.094 14.636 8.282  0.329  -0.580 HAAA OYQ 21 
OYQ HAB  HAB  H 0 1 N N N 1.158  7.818  13.821 5.275  -1.240 -1.682 HAB  OYQ 22 
OYQ HABA HABA H 0 0 N N N 0.294  7.462  12.287 5.723  0.447  -2.027 HABA OYQ 23 
OYQ HABB HABB H 0 0 N N N 0.478  9.161  12.841 6.967  -0.716 -1.509 HABB OYQ 24 
OYQ HNAC HNAC H 0 0 N N N -4.358 -0.545 16.181 -6.421 0.220  -1.535 HNAC OYQ 25 
OYQ HNAA HNAA H 0 0 N N N -5.811 -1.202 16.530 -4.956 -0.428 -2.041 HNAA OYQ 26 
OYQ HAG  HAG  H 0 1 N N N -5.751 5.247  14.144 -0.067 1.054  -0.862 HAG  OYQ 27 
OYQ HAH  HAH  H 0 1 N N N -2.044 3.155  14.565 -1.183 -2.742 0.761  HAH  OYQ 28 
OYQ HAI  HAI  H 0 1 N N N -6.902 3.442  15.417 -2.420 1.771  -0.789 HAI  OYQ 29 
OYQ HAJ  HAJ  H 0 1 N N N -3.147 1.419  15.886 -3.530 -2.007 0.849  HAJ  OYQ 30 
OYQ HAK  HAK  H 0 1 N N N -0.415 8.397  15.898 6.326  1.433  1.487  HAK  OYQ 31 
OYQ HAL  HAL  H 0 1 N N N -1.797 6.693  11.871 3.455  -1.168 -1.074 HAL  OYQ 32 
OYQ HALA HALA H 0 0 N N N -3.182 7.762  11.379 3.516  -1.625 0.645  HALA OYQ 33 
OYQ HAM  HAM  H 0 1 N N N -1.644 9.169  12.300 3.974  1.180  -0.466 HAM  OYQ 34 
OYQ HAMA HAMA H 0 0 N N N -2.855 8.872  13.615 4.034  0.722  1.253  HAMA OYQ 35 
OYQ HNAN HNAN H 0 0 N N N -2.059 5.090  13.472 1.080  -2.230 -0.272 HNAN OYQ 36 
OYQ HAR  HAR  H 0 1 N N N -1.105 6.982  14.264 5.864  -0.909 0.704  HAR  OYQ 37 
OYQ H19  H19  H 0 1 N N N -0.800 10.800 14.107 8.684  1.476  0.721  H19  OYQ 38 
OYQ H20  H20  H 0 1 N N N -2.001 9.113  15.362 6.436  1.944  -0.215 H20  OYQ 39 
# 
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 
OYQ CAA CAK  SING N N 1  
OYQ CAA HAA  SING N N 2  
OYQ CAA HAAA SING N N 3  
OYQ CAB CAR  SING N N 4  
OYQ CAB HAB  SING N N 5  
OYQ CAB HABA SING N N 6  
OYQ CAB HABB SING N N 7  
OYQ NAC SAS  SING N N 8  
OYQ NAC HNAC SING N N 9  
OYQ NAC HNAA SING N N 10 
OYQ OAF SAS  DOUB N N 11 
OYQ CAG CAI  SING Y N 12 
OYQ CAG HAG  SING N N 13 
OYQ CAH CAJ  DOUB Y N 14 
OYQ CAH HAH  SING N N 15 
OYQ CAI CAQ  DOUB Y N 16 
OYQ CAI HAI  SING N N 17 
OYQ CAJ CAQ  SING Y N 18 
OYQ CAJ HAJ  SING N N 19 
OYQ CAK HAK  SING N N 20 
OYQ CAL CAO  SING N N 21 
OYQ CAL CAM  SING N N 22 
OYQ CAL HAL  SING N N 23 
OYQ CAL HALA SING N N 24 
OYQ CAM CAR  SING N N 25 
OYQ CAM HAM  SING N N 26 
OYQ CAM HAMA SING N N 27 
OYQ NAN CAP  SING N N 28 
OYQ NAN HNAN SING N N 29 
OYQ CAO OAD  DOUB N N 30 
OYQ CAO NAN  SING N N 31 
OYQ CAP CAG  DOUB Y N 32 
OYQ CAP CAH  SING Y N 33 
OYQ CAQ SAS  SING N N 34 
OYQ CAR CAK  SING N N 35 
OYQ CAR HAR  SING N N 36 
OYQ SAS OAE  DOUB N N 37 
OYQ CAA H19  SING N N 38 
OYQ CAK H20  SING N N 39 
# 
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 
OYQ SMILES           ACDLabs              12.01 "O=S(=O)(N)c1ccc(NC(=O)CCC(C)CC)cc1"                                                                                                
OYQ SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O"                                                                                          
OYQ SMILES           CACTVS               3.370 "CC[CH](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O"                                                                                           
OYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N"                                                                                            
OYQ SMILES           "OpenEye OEToolkits" 1.7.0 "CCC(C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N"                                                                                                
OYQ InChI            InChI                1.03  "InChI=1S/C13H20N2O3S/c1-3-10(2)4-9-13(16)15-11-5-7-12(8-6-11)19(14,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H2,14,17,18)/t10-/m0/s1" 
OYQ InChIKey         InChI                1.03  NTFBKJBQQKWQSL-JTQLQIEISA-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 
OYQ "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide" 
OYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OYQ "Create component"     2010-09-30 RCSB 
OYQ "Modify aromatic_flag" 2011-06-04 RCSB 
OYQ "Modify descriptor"    2011-06-04 RCSB 
# 
