data_2S8
# 
_chem_comp.id                                    2S8 
_chem_comp.name                                  "(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-08 
_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                        374.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2S8 
_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        3C6N 
_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 
2S8 OAD  OAD  O 0 1 N N N -7.095  9.139  34.532 2.455   -2.721 -1.078 OAD  2S8 1  
2S8 CAU  CAU  C 0 1 N N N -7.068  9.675  33.392 3.503   -2.129 -0.482 CAU  2S8 2  
2S8 OAF  OAF  O 0 1 N N N -7.191  9.087  32.293 4.407   -2.800 -0.044 OAF  2S8 3  
2S8 CAZ  CAZ  C 0 1 N N S -6.879  11.157 33.351 3.552   -0.628 -0.361 CAZ  2S8 4  
2S8 CAW  CAW  C 0 1 Y N N -8.248  11.812 33.639 4.821   -0.221 0.341  CAW  2S8 5  
2S8 CAK  CAK  C 0 1 Y N N -9.266  11.997 32.785 5.201   -0.582 1.577  CAK  2S8 6  
2S8 NAS  NAS  N 0 1 Y N N -10.278 12.582 33.382 6.412   -0.021 1.875  NAS  2S8 7  
2S8 CAX  CAX  C 0 1 Y N N -9.947  12.805 34.668 6.853   0.734  0.812  CAX  2S8 8  
2S8 CAI  CAI  C 0 1 Y N N -10.642 13.372 35.712 7.994   1.498  0.587  CAI  2S8 9  
2S8 CAG  CAG  C 0 1 Y N N -10.026 13.452 36.953 8.153   2.153  -0.615 CAG  2S8 10 
2S8 CAH  CAH  C 0 1 Y N N -8.746  12.970 37.168 7.186   2.059  -1.606 CAH  2S8 11 
2S8 CAJ  CAJ  C 0 1 Y N N -8.042  12.395 36.129 6.058   1.313  -1.407 CAJ  2S8 12 
2S8 CAY  CAY  C 0 1 Y N N -8.650  12.320 34.891 5.879   0.636  -0.199 CAY  2S8 13 
2S8 CAQ  CAQ  C 0 1 N N N -6.353  11.588 31.990 2.345   -0.142 0.445  CAQ  2S8 14 
2S8 CAO  CAO  C 0 1 N N N -4.830  11.413 31.932 1.060   -0.444 -0.328 CAO  2S8 15 
2S8 CAM  CAM  C 0 1 N N N -4.183  12.405 30.969 -0.146  0.042  0.478  CAM  2S8 16 
2S8 CAL  CAL  C 0 1 N N N -2.688  12.615 31.264 -1.431  -0.260 -0.296 CAL  2S8 17 
2S8 CAN  CAN  C 0 1 N N N -2.300  14.089 31.085 -2.638  0.226  0.511  CAN  2S8 18 
2S8 CAP  CAP  C 0 1 N N N -0.793  14.276 31.072 -3.923  -0.076 -0.263 CAP  2S8 19 
2S8 NAR  NAR  N 0 1 N N N -0.385  15.076 32.214 -5.078  0.389  0.509  NAR  2S8 20 
2S8 CAV  CAV  C 0 1 N N N 0.477   16.087 32.232 -6.324  0.228  0.021  CAV  2S8 21 
2S8 OAE  OAE  O 0 1 N N N 1.052   16.472 31.232 -6.489  -0.304 -1.059 OAE  2S8 22 
2S8 OAT  OAT  O 0 1 N N N 0.692   16.698 33.490 -7.385  0.655  0.730  OAT  2S8 23 
2S8 CBA  CBA  C 0 1 N N N 0.450   18.139 33.662 -8.697  0.448  0.143  CBA  2S8 24 
2S8 CAC  CAC  C 0 1 N N N -0.965  18.331 34.245 -8.927  -1.048 -0.078 CAC  2S8 25 
2S8 CAB  CAB  C 0 1 N N N 0.544   18.810 32.299 -9.770  0.995  1.087  CAB  2S8 26 
2S8 CAA  CAA  C 0 1 N N N 1.489   18.722 34.619 -8.777  1.181  -1.198 CAA  2S8 27 
2S8 HOAD HOAD H 0 0 N N N -7.225  8.203  34.439 2.469   -3.686 -1.132 HOAD 2S8 28 
2S8 HAZ  HAZ  H 0 1 N N N -6.141  11.471 34.104 3.527   -0.182 -1.356 HAZ  2S8 29 
2S8 HAK  HAK  H 0 1 N N N -9.254  11.704 31.746 4.634   -1.220 2.239  HAK  2S8 30 
2S8 HAI  HAI  H 0 1 N N N -11.645 13.746 35.569 8.752   1.579  1.352  HAI  2S8 31 
2S8 HAG  HAG  H 0 1 N N N -10.561 13.904 37.775 9.039   2.747  -0.787 HAG  2S8 32 
2S8 HAH  HAH  H 0 1 N N N -8.298  13.044 38.148 7.325   2.579  -2.542 HAH  2S8 33 
2S8 HAJ  HAJ  H 0 1 N N N -7.043  12.014 36.280 5.310   1.244  -2.182 HAJ  2S8 34 
2S8 HAQ  HAQ  H 0 1 N N N -6.819  10.969 31.209 2.320   -0.655 1.406  HAQ  2S8 35 
2S8 HAQA HAQA H 0 0 N N N -6.600  12.648 31.828 2.427   0.933  0.609  HAQA 2S8 36 
2S8 HAO  HAO  H 0 1 N N N -4.417  11.577 32.938 1.085   0.069  -1.290 HAO  2S8 37 
2S8 HAOA HAOA H 0 0 N N N -4.614  10.396 31.574 0.979   -1.518 -0.492 HAOA 2S8 38 
2S8 HAM  HAM  H 0 1 N N N -4.286  12.016 29.945 -0.171  -0.471 1.439  HAM  2S8 39 
2S8 HAMA HAMA H 0 0 N N N -4.691  13.373 31.090 -0.065  1.117  0.641  HAMA 2S8 40 
2S8 HAL  HAL  H 0 1 N N N -2.481  12.313 32.301 -1.406  0.253  -1.257 HAL  2S8 41 
2S8 HALA HALA H 0 0 N N N -2.100  12.007 30.561 -1.513  -1.335 -0.459 HALA 2S8 42 
2S8 HAN  HAN  H 0 1 N N N -2.709  14.448 30.129 -2.663  -0.287 1.472  HAN  2S8 43 
2S8 HANA HANA H 0 0 N N N -2.710  14.658 31.933 -2.556  1.300  0.674  HANA 2S8 44 
2S8 HAP  HAP  H 0 1 N N N -0.303  13.292 31.123 -3.898  0.437  -1.224 HAP  2S8 45 
2S8 HAPA HAPA H 0 0 N N N -0.499  14.791 30.145 -4.004  -1.151 -0.426 HAPA 2S8 46 
2S8 HNAR HNAR H 0 0 N N N -0.803  14.837 33.091 -4.946  0.813  1.371  HNAR 2S8 47 
2S8 HAC  HAC  H 0 1 N N N -0.907  18.377 35.343 -8.870  -1.570 0.877  HAC  2S8 48 
2S8 HACA HACA H 0 0 N N N -1.395  19.268 33.861 -9.911  -1.203 -0.519 HACA 2S8 49 
2S8 HACB HACB H 0 0 N N N -1.602  17.485 33.947 -8.162  -1.437 -0.751 HACB 2S8 50 
2S8 HAB  HAB  H 0 1 N N N 0.567   19.902 32.428 -9.607  2.061  1.245  HAB  2S8 51 
2S8 HABA HABA H 0 0 N N N 1.463   18.482 31.792 -10.755 0.839  0.646  HABA 2S8 52 
2S8 HABB HABB H 0 0 N N N -0.330  18.531 31.692 -9.714  0.473  2.043  HABB 2S8 53 
2S8 HAA  HAA  H 0 1 N N N 2.441   18.862 34.086 -8.012  0.791  -1.870 HAA  2S8 54 
2S8 HAAA HAAA H 0 0 N N N 1.135   19.692 34.998 -9.762  1.025  -1.638 HAAA 2S8 55 
2S8 HAAB HAAB H 0 0 N N N 1.639   18.031 35.462 -8.613  2.247  -1.040 HAAB 2S8 56 
2S8 HNAS HNAS H 0 0 N N N -11.149 12.822 32.953 6.890   -0.137 2.712  HNAS 2S8 57 
# 
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 
2S8 CAU OAD  SING N N 1  
2S8 OAD HOAD SING N N 2  
2S8 OAF CAU  DOUB N N 3  
2S8 CAZ CAU  SING N N 4  
2S8 CAQ CAZ  SING N N 5  
2S8 CAZ CAW  SING N N 6  
2S8 CAZ HAZ  SING Y N 7  
2S8 CAK CAW  DOUB Y N 8  
2S8 CAW CAY  SING Y N 9  
2S8 CAK NAS  SING N N 10 
2S8 CAK HAK  SING Y N 11 
2S8 NAS CAX  SING N N 12 
2S8 CAX CAY  DOUB Y N 13 
2S8 CAX CAI  SING Y N 14 
2S8 CAI CAG  DOUB Y N 15 
2S8 CAI HAI  SING N N 16 
2S8 CAG CAH  SING Y N 17 
2S8 CAG HAG  SING N N 18 
2S8 CAJ CAH  DOUB N N 19 
2S8 CAH HAH  SING Y N 20 
2S8 CAY CAJ  SING N N 21 
2S8 CAJ HAJ  SING Y N 22 
2S8 CAO CAQ  SING N N 23 
2S8 CAQ HAQ  SING N N 24 
2S8 CAQ HAQA SING N N 25 
2S8 CAM CAO  SING N N 26 
2S8 CAO HAO  SING N N 27 
2S8 CAO HAOA SING N N 28 
2S8 CAM CAL  SING N N 29 
2S8 CAM HAM  SING N N 30 
2S8 CAM HAMA SING N N 31 
2S8 CAN CAL  SING N N 32 
2S8 CAL HAL  SING N N 33 
2S8 CAL HALA SING N N 34 
2S8 CAP CAN  SING N N 35 
2S8 CAN HAN  SING N N 36 
2S8 CAN HANA SING N N 37 
2S8 CAP NAR  SING N N 38 
2S8 CAP HAP  SING N N 39 
2S8 CAP HAPA SING N N 40 
2S8 NAR CAV  SING N N 41 
2S8 NAR HNAR SING N N 42 
2S8 OAE CAV  DOUB N N 43 
2S8 CAV OAT  SING N N 44 
2S8 OAT CBA  SING N N 45 
2S8 CAB CBA  SING N N 46 
2S8 CBA CAC  SING N N 47 
2S8 CBA CAA  SING N N 48 
2S8 CAC HAC  SING N N 49 
2S8 CAC HACA SING N N 50 
2S8 CAC HACB SING N N 51 
2S8 CAB HAB  SING N N 52 
2S8 CAB HABA SING N N 53 
2S8 CAB HABB SING N N 54 
2S8 CAA HAA  SING N N 55 
2S8 CAA HAAA SING N N 56 
2S8 CAA HAAB SING N N 57 
2S8 NAS HNAS SING N N 58 
# 
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 
2S8 SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O                                                                                                                                        
2S8 InChI            InChI                1.02b InChI=1/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1/f/h22,24H 
2S8 InChIKey         InChI                1.02b AWVCKFLATUTBCX-TZVQFEHCDK                                                                                                                                                          
2S8 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12                                                                                                                                 
2S8 SMILES           CACTVS               3.341 CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]c2ccccc12                                                                                                                                  
2S8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O                                                                                                                                
2S8 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2)C(=O)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 
2S8 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid"            
2S8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid" 
# 
