data_LY7
# 
_chem_comp.id                                    LY7 
_chem_comp.name                                  "N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        342.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LY7 
_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        3KGC 
_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 
LY7 CAA  CAA  C 0 1 N N N 12.368 51.671 -5.039 -5.426 1.404  -1.665 CAA  LY7 1  
LY7 CAB  CAB  C 0 1 N N N 14.429 53.082 -4.773 -6.068 2.626  0.417  CAB  LY7 2  
LY7 CAC  CAC  C 0 1 N N N 12.288 48.782 0.234  -1.918 -1.923 -1.950 CAC  LY7 3  
LY7 NAD  NAD  N 0 1 N N N 21.884 41.810 -2.374 9.088  1.263  0.412  NAD  LY7 4  
LY7 OAE  OAE  O 0 1 N N N 14.955 49.948 -5.352 -6.241 -0.593 0.522  OAE  LY7 5  
LY7 OAF  OAF  O 0 1 N N N 15.757 50.768 -3.115 -4.489 0.312  2.015  OAF  LY7 6  
LY7 CAG  CAG  C 0 1 N N N 21.018 42.511 -2.161 7.994  0.973  0.319  CAG  LY7 7  
LY7 CAH  CAH  C 0 1 Y N N 18.702 43.073 -2.567 5.767  1.335  -0.638 CAH  LY7 8  
LY7 CAI  CAI  C 0 1 Y N N 19.987 44.474 -1.082 6.114  -0.478 0.927  CAI  LY7 9  
LY7 CAJ  CAJ  C 0 1 Y N N 17.577 43.871 -2.369 4.441  0.982  -0.751 CAJ  LY7 10 
LY7 CAK  CAK  C 0 1 Y N N 18.855 45.284 -0.894 4.788  -0.828 0.813  CAK  LY7 11 
LY7 CAL  CAL  C 0 1 Y N N 16.689 47.134 -1.010 2.013  -1.561 0.576  CAL  LY7 12 
LY7 CAM  CAM  C 0 1 Y N N 15.153 45.389 -1.551 1.667  0.245  -0.984 CAM  LY7 13 
LY7 CAN  CAN  C 0 1 Y N N 15.618 48.000 -0.869 0.683  -1.908 0.460  CAN  LY7 14 
LY7 CAO  CAO  C 0 1 Y N N 14.054 46.275 -1.412 0.338  -0.111 -1.092 CAO  LY7 15 
LY7 CAP  CAP  C 0 1 N N N 12.972 49.664 -2.069 -2.482 -0.396 -0.055 CAP  LY7 16 
LY7 NAQ  NAQ  N 0 1 N N N 13.666 49.286 -3.298 -3.888 -0.807 -0.060 NAQ  LY7 17 
LY7 CAR  CAR  C 0 1 Y N N 19.898 43.367 -1.924 6.614  0.607  0.202  CAR  LY7 18 
LY7 CAS  CAS  C 0 1 Y N N 17.629 44.978 -1.509 3.943  -0.101 -0.026 CAS  LY7 19 
LY7 CAT  CAT  C 0 1 Y N N 16.488 45.803 -1.349 2.514  -0.479 -0.147 CAT  LY7 20 
LY7 CAU  CAU  C 0 1 Y N N 14.308 47.608 -1.063 -0.153 -1.185 -0.372 CAU  LY7 21 
LY7 CAV  CAV  C 0 1 N N N 13.585 51.952 -4.171 -5.044 1.677  -0.209 CAV  LY7 22 
LY7 CAW  CAW  C 0 1 N N S 13.380 48.829 -0.831 -1.605 -1.569 -0.495 CAW  LY7 23 
LY7 SAX  SAX  S 0 1 N N N 14.579 50.438 -4.000 -5.024 0.116  0.714  SAX  LY7 24 
LY7 HAA  HAA  H 0 1 N N N 11.777 50.859 -4.591 -4.697 0.728  -2.111 HAA  LY7 25 
LY7 HAAA HAAA H 0 0 N N N 11.750 52.578 -5.109 -6.415 0.947  -1.702 HAAA LY7 26 
LY7 HAAB HAAB H 0 0 N N N 12.697 51.373 -6.045 -5.438 2.342  -2.220 HAAB LY7 27 
LY7 HAB  HAB  H 0 1 N N N 15.303 53.269 -4.132 -7.057 2.170  0.381  HAB  LY7 28 
LY7 HABA HABA H 0 0 N N N 14.768 52.791 -5.778 -5.796 2.821  1.455  HABA LY7 29 
LY7 HABB HABB H 0 0 N N N 13.822 53.997 -4.841 -6.080 3.565  -0.137 HABB LY7 30 
LY7 HAC  HAC  H 0 1 N N N 12.632 48.178 1.086  -1.716 -1.061 -2.585 HAC  LY7 31 
LY7 HACA HACA H 0 0 N N N 12.065 49.804 0.575  -1.293 -2.759 -2.263 HACA LY7 32 
LY7 HACB HACB H 0 0 N N N 11.380 48.331 -0.192 -2.968 -2.201 -2.039 HACB LY7 33 
LY7 HAH  HAH  H 0 1 N N N 18.644 42.219 -3.226 6.153  2.171  -1.203 HAH  LY7 34 
LY7 HAI  HAI  H 0 1 N N N 20.915 44.706 -0.580 6.768  -1.041 1.576  HAI  LY7 35 
LY7 HAJ  HAJ  H 0 1 N N N 16.657 43.635 -2.882 3.786  1.544  -1.400 HAJ  LY7 36 
LY7 HAK  HAK  H 0 1 N N N 18.928 46.159 -0.265 4.401  -1.666 1.374  HAK  LY7 37 
LY7 HAL  HAL  H 0 1 N N N 17.694 47.499 -0.854 2.664  -2.123 1.229  HAL  LY7 38 
LY7 HAM  HAM  H 0 1 N N N 14.962 44.361 -1.821 2.050  1.084  -1.546 HAM  LY7 39 
LY7 HAN  HAN  H 0 1 N N N 15.815 49.026 -0.596 0.294  -2.746 1.019  HAN  LY7 40 
LY7 HAO  HAO  H 0 1 N N N 13.043 45.930 -1.572 -0.319 0.450  -1.740 HAO  LY7 41 
LY7 HAP  HAP  H 0 1 N N N 13.204 50.718 -1.859 -2.346 0.438  -0.744 HAP  LY7 42 
LY7 HAPA HAPA H 0 0 N N N 11.893 49.524 -2.232 -2.198 -0.086 0.951  HAPA LY7 43 
LY7 HNAQ HNAQ H 0 0 N N N 14.273 48.524 -3.072 -4.154 -1.621 -0.517 HNAQ LY7 44 
LY7 HAV  HAV  H 0 1 N N N 13.245 52.273 -3.175 -4.055 2.134  -0.172 HAV  LY7 45 
LY7 HAW  HAW  H 0 1 N N N 14.164 49.402 -0.314 -1.808 -2.432 0.140  HAW  LY7 46 
# 
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 
LY7 CAA CAV  SING N N 1  
LY7 CAB CAV  SING N N 2  
LY7 CAC CAW  SING N N 3  
LY7 NAD CAG  TRIP N N 4  
LY7 OAE SAX  DOUB N N 5  
LY7 OAF SAX  DOUB N N 6  
LY7 CAG CAR  SING N N 7  
LY7 CAH CAJ  DOUB Y N 8  
LY7 CAH CAR  SING Y N 9  
LY7 CAI CAK  SING Y N 10 
LY7 CAI CAR  DOUB Y N 11 
LY7 CAJ CAS  SING Y N 12 
LY7 CAK CAS  DOUB Y N 13 
LY7 CAL CAN  DOUB Y N 14 
LY7 CAL CAT  SING Y N 15 
LY7 CAM CAO  SING Y N 16 
LY7 CAM CAT  DOUB Y N 17 
LY7 CAN CAU  SING Y N 18 
LY7 CAO CAU  DOUB Y N 19 
LY7 CAP NAQ  SING N N 20 
LY7 CAP CAW  SING N N 21 
LY7 NAQ SAX  SING N N 22 
LY7 CAS CAT  SING Y N 23 
LY7 CAU CAW  SING N N 24 
LY7 CAV SAX  SING N N 25 
LY7 CAA HAA  SING N N 26 
LY7 CAA HAAA SING N N 27 
LY7 CAA HAAB SING N N 28 
LY7 CAB HAB  SING N N 29 
LY7 CAB HABA SING N N 30 
LY7 CAB HABB SING N N 31 
LY7 CAC HAC  SING N N 32 
LY7 CAC HACA SING N N 33 
LY7 CAC HACB SING N N 34 
LY7 CAH HAH  SING N N 35 
LY7 CAI HAI  SING N N 36 
LY7 CAJ HAJ  SING N N 37 
LY7 CAK HAK  SING N N 38 
LY7 CAL HAL  SING N N 39 
LY7 CAM HAM  SING N N 40 
LY7 CAN HAN  SING N N 41 
LY7 CAO HAO  SING N N 42 
LY7 CAP HAP  SING N N 43 
LY7 CAP HAPA SING N N 44 
LY7 NAQ HNAQ SING N N 45 
LY7 CAV HAV  SING N N 46 
LY7 CAW HAW  SING N N 47 
# 
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 
LY7 SMILES_CANONICAL CACTVS               3.352 "CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)c2ccc(cc2)C#N"                                                                               
LY7 SMILES           CACTVS               3.352 "CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N"                                                                                 
LY7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N"                                                                                  
LY7 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N"                                                                                      
LY7 InChI            InChI                1.03  "InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m1/s1" 
LY7 InChIKey         InChI                1.03  HOQAVGZLYRYHSO-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 
LY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2S)-2-[4-(4-cyanophenyl)phenyl]propyl]propane-2-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 
LY7 "Create component"     2009-12-08 RCSB 
LY7 "Modify aromatic_flag" 2011-06-04 RCSB 
LY7 "Modify descriptor"    2011-06-04 RCSB 
# 
