data_SF2
# 
_chem_comp.id                                    SF2 
_chem_comp.name                                  "5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 Cl N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SF147 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-25 
_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                        423.912 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SF2 
_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 
SF2 CAA  CAA  C  0 1 N N N -12.749 14.329 -13.176 -5.942 0.566  1.786  CAA  SF2 1  
SF2 OAR  OAR  O  0 1 N N N -12.538 15.770 -13.146 -5.069 0.492  0.658  OAR  SF2 2  
SF2 CAW  CAW  C  0 1 Y N N -13.628 16.465 -12.700 -4.194 -0.548 0.623  CAW  SF2 3  
SF2 CAO  CAO  C  0 1 Y N N -13.778 16.750 -11.332 -3.313 -0.678 -0.441 CAO  SF2 4  
SF2 CAJ  CAJ  C  0 1 Y N N -14.578 16.910 -13.622 -4.177 -1.477 1.653  CAJ  SF2 5  
SF2 CAH  CAH  C  0 1 Y N N -15.687 17.624 -13.178 -3.287 -2.533 1.614  CAH  SF2 6  
SF2 CAI  CAI  C  0 1 Y N N -15.830 17.894 -11.818 -2.414 -2.664 0.550  CAI  SF2 7  
SF2 CAV  CAV  C  0 1 Y N N -14.890 17.467 -10.871 -2.425 -1.736 -0.475 CAV  SF2 8  
SF2 CAQ  CAQ  C  0 1 N N N -15.101 17.795 -9.357  -1.467 -1.878 -1.630 CAQ  SF2 9  
SF2 NBC  NBC  N  0 1 Y N N -16.223 18.757 -9.272  -0.225 -1.164 -1.326 NBC  SF2 10 
SF2 CAZ  CAZ  C  0 1 Y N N -16.129 20.095 -9.203  0.022  0.170  -1.626 CAZ  SF2 11 
SF2 CAT  CAT  C  0 1 N N N -14.846 20.937 -9.106  -0.881 1.050  -2.268 CAT  SF2 12 
SF2 OAB  OAB  O  0 1 N N N -13.761 20.346 -8.903  -2.100 0.610  -2.645 OAB  SF2 13 
SF2 OAC  OAC  O  0 1 N N N -14.949 22.182 -9.190  -0.557 2.204  -2.482 OAC  SF2 14 
SF2 CBB  CBB  C  0 1 Y N N -17.511 18.387 -9.319  0.868  -1.712 -0.696 CBB  SF2 15 
SF2 CAN  CAN  C  0 1 Y N N -18.145 17.144 -9.408  1.130  -2.985 -0.193 CAN  SF2 16 
SF2 CAM  CAM  C  0 1 Y N N -19.537 17.074 -9.432  2.343  -3.251 0.401  CAM  SF2 17 
SF2 CAU  CAU  C  0 1 Y N N -20.299 18.236 -9.370  3.313  -2.261 0.506  CAU  SF2 18 
SF2 CLAD CLAD CL 0 0 N N N -22.023 18.153 -9.398  4.835  -2.623 1.260  CLAD SF2 19 
SF2 CAP  CAP  C  0 1 Y N N -19.672 19.470 -9.281  3.079  -1.006 0.020  CAP  SF2 20 
SF2 CBA  CBA  C  0 1 Y N N -18.286 19.545 -9.261  1.854  -0.714 -0.587 CBA  SF2 21 
SF2 CAY  CAY  C  0 1 Y N N -17.417 20.612 -9.148  1.293  0.498  -1.192 CAY  SF2 22 
SF2 SAS  SAS  S  0 1 N N N -17.910 22.313 -9.119  2.083  2.066  -1.336 SAS  SF2 23 
SF2 CAX  CAX  C  0 1 Y N N -18.187 23.053 -7.565  1.576  2.805  0.181  CAX  SF2 24 
SF2 CAK  CAK  C  0 1 Y N N -19.077 22.552 -6.616  0.771  2.097  1.065  CAK  SF2 25 
SF2 CAF  CAF  C  0 1 Y N N -19.253 23.244 -5.416  0.375  2.679  2.253  CAF  SF2 26 
SF2 CAE  CAE  C  0 1 Y N N -18.569 24.433 -5.170  0.778  3.965  2.563  CAE  SF2 27 
SF2 CAG  CAG  C  0 1 Y N N -17.697 24.942 -6.132  1.579  4.673  1.684  CAG  SF2 28 
SF2 CAL  CAL  C  0 1 Y N N -17.521 24.255 -7.330  1.984  4.095  0.498  CAL  SF2 29 
SF2 HAA1 1HAA H  0 0 N N N -12.802 13.987 -14.220 -6.587 1.440  1.690  HAA1 SF2 30 
SF2 HAA2 2HAA H  0 0 N N N -11.913 13.826 -12.668 -6.555 -0.334 1.831  HAA2 SF2 31 
SF2 HAA3 3HAA H  0 0 N N N -13.691 14.086 -12.663 -5.352 0.650  2.699  HAA3 SF2 32 
SF2 HAO  HAO  H  0 1 N N N -13.030 16.413 -10.630 -3.322 0.046  -1.242 HAO  SF2 33 
SF2 HAJ  HAJ  H  0 1 N N N -14.453 16.701 -14.674 -4.859 -1.375 2.484  HAJ  SF2 34 
SF2 HAH  HAH  H  0 1 N N N -16.431 17.966 -13.882 -3.273 -3.256 2.416  HAH  SF2 35 
SF2 HAI  HAI  H  0 1 N N N -16.693 18.450 -11.484 -1.718 -3.490 0.522  HAI  SF2 36 
SF2 HAQ1 1HAQ H  0 0 N N N -15.342 16.878 -8.799  -1.249 -2.934 -1.792 HAQ1 SF2 37 
SF2 HAQ2 2HAQ H  0 0 N N N -14.187 18.222 -8.919  -1.918 -1.458 -2.529 HAQ2 SF2 38 
SF2 HOAB HOAB H  0 0 N N N -13.061 20.984 -8.828  -2.645 1.283  -3.076 HOAB SF2 39 
SF2 HAN  HAN  H  0 1 N N N -17.557 16.239 -9.458  0.383  -3.761 -0.269 HAN  SF2 40 
SF2 HAM  HAM  H  0 1 N N N -20.026 16.113 -9.499  2.543  -4.239 0.790  HAM  SF2 41 
SF2 HAP  HAP  H  0 1 N N N -20.262 20.373 -9.227  3.837  -0.242 0.105  HAP  SF2 42 
SF2 HAK  HAK  H  0 1 N N N -19.623 21.640 -6.807  0.455  1.093  0.823  HAK  SF2 43 
SF2 HAF  HAF  H  0 1 N N N -19.928 22.853 -4.669  -0.250 2.129  2.941  HAF  SF2 44 
SF2 HAE  HAE  H  0 1 N N N -18.714 24.958 -4.238  0.467  4.418  3.492  HAE  SF2 45 
SF2 HAG  HAG  H  0 1 N N N -17.162 25.862 -5.949  1.891  5.677  1.929  HAG  SF2 46 
SF2 HAL  HAL  H  0 1 N N N -16.862 24.657 -8.085  2.614  4.646  -0.185 HAL  SF2 47 
# 
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 
SF2 CAA OAR  SING N N 1  
SF2 CAA HAA1 SING N N 2  
SF2 CAA HAA2 SING N N 3  
SF2 CAA HAA3 SING N N 4  
SF2 OAR CAW  SING N N 5  
SF2 CAW CAJ  SING Y N 6  
SF2 CAW CAO  DOUB Y N 7  
SF2 CAO CAV  SING Y N 8  
SF2 CAO HAO  SING N N 9  
SF2 CAJ CAH  DOUB Y N 10 
SF2 CAJ HAJ  SING N N 11 
SF2 CAH CAI  SING Y N 12 
SF2 CAH HAH  SING N N 13 
SF2 CAI CAV  DOUB Y N 14 
SF2 CAI HAI  SING N N 15 
SF2 CAV CAQ  SING N N 16 
SF2 CAQ NBC  SING N N 17 
SF2 CAQ HAQ1 SING N N 18 
SF2 CAQ HAQ2 SING N N 19 
SF2 NBC CBB  SING Y N 20 
SF2 NBC CAZ  SING Y N 21 
SF2 CAZ CAY  DOUB Y N 22 
SF2 CAZ CAT  SING N N 23 
SF2 CAT OAC  DOUB N N 24 
SF2 CAT OAB  SING N N 25 
SF2 OAB HOAB SING N N 26 
SF2 CBB CAN  SING Y N 27 
SF2 CBB CBA  DOUB Y N 28 
SF2 CAN CAM  DOUB Y N 29 
SF2 CAN HAN  SING N N 30 
SF2 CAM CAU  SING Y N 31 
SF2 CAM HAM  SING N N 32 
SF2 CAU CLAD SING N N 33 
SF2 CAU CAP  DOUB Y N 34 
SF2 CAP CBA  SING Y N 35 
SF2 CAP HAP  SING N N 36 
SF2 CBA CAY  SING Y N 37 
SF2 CAY SAS  SING N N 38 
SF2 SAS CAX  SING N N 39 
SF2 CAX CAL  DOUB Y N 40 
SF2 CAX CAK  SING Y N 41 
SF2 CAK CAF  DOUB Y N 42 
SF2 CAK HAK  SING N N 43 
SF2 CAF CAE  SING Y N 44 
SF2 CAF HAF  SING N N 45 
SF2 CAE CAG  DOUB Y N 46 
SF2 CAE HAE  SING N N 47 
SF2 CAG CAL  SING Y N 48 
SF2 CAG HAG  SING N N 49 
SF2 CAL HAL  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 
SF2 SMILES           ACDLabs              10.04 Clc1cc3c(cc1)n(c(c3Sc2ccccc2)C(=O)O)Cc4cccc(OC)c4                                                                                                
SF2 InChI            InChI                1.02b InChI=1/C23H18ClNO3S/c1-28-17-7-5-6-15(12-17)14-25-20-11-10-16(24)13-19(20)22(21(25)23(26)27)29-18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,27)/f/h26H 
SF2 InChIKey         InChI                1.02b NCLZXEPMARCQOX-HXTKINSTCB                                                                                                                        
SF2 SMILES_CANONICAL CACTVS               3.341 COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1                                                                                                  
SF2 SMILES           CACTVS               3.341 COc1cccc(Cn2c3ccc(Cl)cc3c(Sc4ccccc4)c2C(O)=O)c1                                                                                                  
SF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl                                                                                                  
SF2 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)Cn2c3ccc(cc3c(c2C(=O)O)Sc4ccccc4)Cl                                                                                                  
# 
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 
SF2 "SYSTEMATIC NAME" ACDLabs              10.04 "5-chloro-1-(3-methoxybenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid"    
SF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-chloro-1-[(3-methoxyphenyl)methyl]-3-phenylsulfanyl-indole-2-carboxylic acid" 
# 
