data_2S3
# 
_chem_comp.id                                    2S3 
_chem_comp.name                                  "(2S)-2-(1H-indol-3-yl)pentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-12 
_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                        217.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2S3 
_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        3C6P 
_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 
2S3 OAC  OAC  O 0 1 N N N 18.826 8.608  35.027 1.238  2.213  -1.333 OAC  2S3 1  
2S3 CAM  CAM  C 0 1 N N N 18.425 9.412  33.914 1.852  1.267  -0.604 CAM  2S3 2  
2S3 OAB  OAB  O 0 1 N N N 17.662 9.010  33.013 2.943  1.482  -0.131 OAB  2S3 3  
2S3 CAQ  CAQ  C 0 1 N N S 18.841 10.851 33.694 1.181  -0.063 -0.376 CAQ  2S3 4  
2S3 CAK  CAK  C 0 1 N N N 19.304 11.022 32.261 2.086  -0.951 0.479  CAK  2S3 5  
2S3 CAJ  CAJ  C 0 1 N N N 18.729 12.284 31.606 3.365  -1.272 -0.296 CAJ  2S3 6  
2S3 CAI  CAI  C 0 1 N N N 17.493 12.089 30.758 4.271  -2.160 0.559  CAI  2S3 7  
2S3 CAN  CAN  C 0 1 Y N N 17.677 11.720 34.079 -0.130 0.152  0.336  CAN  2S3 8  
2S3 CAP  CAP  C 0 1 Y N N 17.341 12.339 35.265 -1.460 -0.219 -0.155 CAP  2S3 9  
2S3 CAG  CAG  C 0 1 Y N N 18.076 12.366 36.500 -1.928 -0.831 -1.319 CAG  2S3 10 
2S3 CAE  CAE  C 0 1 Y N N 17.527 13.071 37.567 -3.268 -1.045 -1.481 CAE  2S3 11 
2S3 CAD  CAD  C 0 1 Y N N 16.314 13.714 37.388 -4.168 -0.657 -0.497 CAD  2S3 12 
2S3 CAF  CAF  C 0 1 Y N N 15.568 13.709 36.178 -3.727 -0.051 0.659  CAF  2S3 13 
2S3 CAO  CAO  C 0 1 Y N N 16.109 12.970 35.075 -2.367 0.176  0.845  CAO  2S3 14 
2S3 NL   NL   N 0 1 Y N N 15.682 12.778 33.756 -1.631 0.742  1.861  NL   2S3 15 
2S3 CAH  CAH  C 0 1 Y N N 16.611 11.957 33.118 -0.300 0.714  1.543  CAH  2S3 16 
2S3 HAQ  HAQ  H 0 1 N N N 19.696 11.149 34.319 0.998  -0.547 -1.336 HAQ  2S3 17 
2S3 HAK  HAK  H 0 1 N N N 20.402 11.095 32.255 2.341  -0.429 1.401  HAK  2S3 18 
2S3 HAKA HAKA H 0 0 N N N 18.949 10.153 31.687 1.564  -1.878 0.719  HAKA 2S3 19 
2S3 HAJ  HAJ  H 0 1 N N N 18.465 12.981 32.415 3.111  -1.794 -1.218 HAJ  2S3 20 
2S3 HAJA HAJA H 0 0 N N N 19.509 12.647 30.920 3.887  -0.345 -0.535 HAJA 2S3 21 
2S3 HAI  HAI  H 0 1 N N N 16.606 12.042 31.407 4.526  -1.638 1.482  HAI  2S3 22 
2S3 HAIA HAIA H 0 0 N N N 17.391 12.932 30.059 3.750  -3.087 0.799  HAIA 2S3 23 
2S3 HAIB HAIB H 0 0 N N N 17.582 11.151 30.191 5.183  -2.389 0.007  HAIB 2S3 24 
2S3 HAG  HAG  H 0 1 N N N 19.023 11.856 36.597 -1.234 -1.135 -2.088 HAG  2S3 25 
2S3 HAE  HAE  H 0 1 N N N 18.038 13.116 38.517 -3.630 -1.518 -2.381 HAE  2S3 26 
2S3 HAD  HAD  H 0 1 N N N 15.906 14.258 38.227 -5.224 -0.831 -0.640 HAD  2S3 27 
2S3 HAF  HAF  H 0 1 N N N 14.632 14.240 36.093 -4.435 0.248  1.418  HAF  2S3 28 
2S3 HNL  HNL  H 0 1 N N N 14.856 13.162 33.344 -2.000 1.104  2.682  HNL  2S3 29 
2S3 HAH  HAH  H 0 1 N N N 16.551 11.573 32.110 0.495  1.092  2.169  HAH  2S3 30 
2S3 H15  H15  H 0 1 N N N 18.424 7.750  34.959 1.708  3.049  -1.452 H15  2S3 31 
# 
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 
2S3 OAC CAM  SING N N 1  
2S3 CAM OAB  DOUB N N 2  
2S3 CAM CAQ  SING N N 3  
2S3 CAQ CAK  SING N N 4  
2S3 CAQ CAN  SING N N 5  
2S3 CAQ HAQ  SING N N 6  
2S3 CAK CAJ  SING N N 7  
2S3 CAK HAK  SING N N 8  
2S3 CAK HAKA SING N N 9  
2S3 CAJ CAI  SING N N 10 
2S3 CAJ HAJ  SING N N 11 
2S3 CAJ HAJA SING N N 12 
2S3 CAI HAI  SING N N 13 
2S3 CAI HAIA SING N N 14 
2S3 CAI HAIB SING N N 15 
2S3 CAN CAP  SING N N 16 
2S3 CAN CAH  DOUB Y N 17 
2S3 CAP CAG  DOUB Y N 18 
2S3 CAP CAO  SING Y N 19 
2S3 CAG CAE  SING Y N 20 
2S3 CAG HAG  SING Y N 21 
2S3 CAE CAD  DOUB N N 22 
2S3 CAE HAE  SING Y N 23 
2S3 CAD CAF  SING N N 24 
2S3 CAD HAD  SING Y N 25 
2S3 CAF CAO  DOUB N N 26 
2S3 CAF HAF  SING Y N 27 
2S3 CAO NL   SING N N 28 
2S3 NL  CAH  SING Y N 29 
2S3 NL  HNL  SING Y N 30 
2S3 CAH HAH  SING N N 31 
2S3 OAC H15  SING N N 32 
# 
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 
2S3 SMILES           ACDLabs              10.04 O=C(O)C(c2c1ccccc1nc2)CCC                                                                                             
2S3 InChI            InChI                1.02b InChI=1/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1/f/h15H 
2S3 InChIKey         InChI                1.02b QRCBLBWFQJDFJQ-GEPYNMGZDS                                                                                             
2S3 SMILES_CANONICAL CACTVS               3.341 CCC[C@H](C(O)=O)c1c[nH]c2ccccc12                                                                                      
2S3 SMILES           CACTVS               3.341 CCC[CH](C(O)=O)c1c[nH]c2ccccc12                                                                                       
2S3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O                                                                                     
2S3 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(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 
2S3 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(1H-indol-3-yl)pentanoic acid" 
2S3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(1H-indol-3-yl)pentanoic acid" 
# 
