data_2CN
# 
_chem_comp.id                                    2CN 
_chem_comp.name                                  "5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 Br O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-10 
_chem_comp.pdbx_modified_date                    2012-03-30 
_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                        451.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2CN 
_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        3O9Y 
_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 
2CN CAA  CAA  C  0 1 N N N -1.616 1.278  10.631 13.276 2.194  -0.357 CAA  2CN 1  
2CN OAB  OAB  O  0 1 N N N -6.014 -3.432 -0.742 -4.945 1.326  3.363  OAB  2CN 2  
2CN OAC  OAC  O  0 1 N N N -4.163 -2.546 -0.801 -2.926 0.486  2.976  OAC  2CN 3  
2CN BRAD BRAD BR 0 0 N N N -6.675 -6.207 -5.378 -7.698 0.859  -1.305 BRAD 2CN 4  
2CN CAE  CAE  C  0 1 Y N N 1.251  0.442  -2.682 1.888  -3.347 0.435  CAE  2CN 5  
2CN CAF  CAF  C  0 1 Y N N 0.294  -0.424 -3.242 0.586  -2.961 0.172  CAF  2CN 6  
2CN CAG  CAG  C  0 1 Y N N -5.060 -3.892 -5.609 -5.038 -0.143 -1.477 CAG  2CN 7  
2CN CAH  CAH  C  0 1 Y N N 1.334  0.596  -1.286 2.927  -2.460 0.230  CAH  2CN 8  
2CN CAI  CAI  C  0 1 Y N N -4.305 -2.819 -5.112 -3.777 -0.447 -1.008 CAI  2CN 9  
2CN CAJ  CAJ  C  0 1 Y N N -0.487 -0.993 -1.010 1.357  -0.796 -0.501 CAJ  2CN 10 
2CN CAK  CAK  C  0 1 Y N N -5.756 -4.430 -3.345 -5.655 0.743  0.665  CAK  2CN 11 
2CN CAL  CAL  C  0 1 N N N -2.149 1.286  9.180  12.267 1.079  -0.070 CAL  2CN 12 
2CN CAM  CAM  C  0 1 N N N -1.049 0.933  8.143  10.855 1.577  -0.383 CAM  2CN 13 
2CN CAN  CAN  C  0 1 N N N -1.576 0.940  6.684  9.846  0.462  -0.097 CAN  2CN 14 
2CN CAO  CAO  C  0 1 N N N -0.472 0.593  5.648  8.434  0.960  -0.409 CAO  2CN 15 
2CN CAP  CAP  C  0 1 N N N -1.004 0.612  4.192  7.425  -0.155 -0.123 CAP  2CN 16 
2CN CAQ  CAQ  C  0 1 N N N 0.095  0.295  3.143  6.013  0.343  -0.435 CAQ  2CN 17 
2CN CAR  CAR  C  0 1 N N N -0.469 0.274  1.705  5.004  -0.772 -0.149 CAR  2CN 18 
2CN CAS  CAS  C  0 1 N N N -1.574 -2.099 -2.978 -1.098 -1.269 -0.580 CAS  2CN 19 
2CN OAT  OAT  O  0 1 N N N 0.528  0.117  0.818  3.685  -0.307 -0.440 OAT  2CN 20 
2CN SAU  SAU  S  0 1 N N N -3.168 -1.250 -3.243 -1.826 -0.547 0.911  SAU  2CN 21 
2CN CAV  CAV  C  0 1 N N N -5.054 -3.100 -1.428 -4.034 0.750  2.553  CAV  2CN 22 
2CN CAW  CAW  C  0 1 Y N N -5.764 -4.720 -4.722 -5.974 0.450  -0.643 CAW  2CN 23 
2CN CAX  CAX  C  0 1 Y N N -0.577 -1.162 -2.410 0.322  -1.686 -0.295 CAX  2CN 24 
2CN CAY  CAY  C  0 1 Y N N 0.446  -0.097 -0.437 2.664  -1.181 -0.239 CAY  2CN 25 
2CN CAZ  CAZ  C  0 1 Y N N -4.240 -2.564 -3.724 -3.436 -0.160 0.308  CAZ  2CN 26 
2CN CBA  CBA  C  0 1 Y N N -5.003 -3.349 -2.809 -4.382 0.441  1.156  CBA  2CN 27 
2CN HAA  HAA  H  0 1 N N N -2.432 1.533  11.323 14.282 1.839  -0.134 HAA  2CN 28 
2CN HAAA HAAA H  0 0 N N N -1.229 0.277  10.874 13.215 2.478  -1.407 HAAA 2CN 29 
2CN HAAB HAAB H  0 0 N N N -0.808 2.018  10.729 13.049 3.058  0.268  HAAB 2CN 30 
2CN HAE  HAE  H  0 1 N N N 1.924  0.990  -3.325 2.092  -4.341 0.804  HAE  2CN 31 
2CN HAF  HAF  H  0 1 N N N 0.225  -0.525 -4.315 -0.225 -3.655 0.333  HAF  2CN 32 
2CN HAG  HAG  H  0 1 N N N -5.099 -4.080 -6.672 -5.297 -0.365 -2.503 HAG  2CN 33 
2CN HAH  HAH  H  0 1 N N N 2.082  1.249  -0.862 3.944  -2.762 0.436  HAH  2CN 34 
2CN HAI  HAI  H  0 1 N N N -3.768 -2.181 -5.798 -3.055 -0.909 -1.665 HAI  2CN 35 
2CN HAJ  HAJ  H  0 1 N N N -1.143 -1.559 -0.365 1.150  0.199  -0.867 HAJ  2CN 36 
2CN HAK  HAK  H  0 1 N N N -6.338 -5.046 -2.676 -6.388 1.206  1.309  HAK  2CN 37 
2CN HAL  HAL  H  0 1 N N N -2.955 0.542  9.100  12.494 0.215  -0.695 HAL  2CN 38 
2CN HALA HALA H  0 0 N N N -2.531 2.292  8.954  12.328 0.795  0.980  HALA 2CN 39 
2CN HAM  HAM  H  0 1 N N N -0.243 1.677  8.225  10.628 2.441  0.241  HAM  2CN 40 
2CN HAMA HAMA H  0 0 N N N -0.668 -0.074 8.370  10.793 1.861  -1.433 HAMA 2CN 41 
2CN HAN  HAN  H  0 1 N N N -2.379 0.192  6.601  10.073 -0.402 -0.721 HAN  2CN 42 
2CN HANA HANA H  0 0 N N N -1.961 1.945  6.458  9.908  0.178  0.954  HANA 2CN 43 
2CN HAO  HAO  H  0 1 N N N 0.335  1.335  5.735  8.207  1.824  0.215  HAO  2CN 44 
2CN HAOA HAOA H  0 0 N N N -0.091 -0.415 5.868  8.373  1.244  -1.459 HAOA 2CN 45 
2CN HAP  HAP  H  0 1 N N N -1.796 -0.146 4.103  7.653  -1.019 -0.747 HAP  2CN 46 
2CN HAPA HAPA H  0 0 N N N -1.403 1.615  3.982  7.487  -0.439 0.928  HAPA 2CN 47 
2CN HAQ  HAQ  H  0 1 N N N 0.874  1.069  3.204  5.786  1.207  0.189  HAQ  2CN 48 
2CN HAQA HAQA H  0 0 N N N 0.522  -0.694 3.368  5.952  0.627  -1.485 HAQA 2CN 49 
2CN HAR  HAR  H  0 1 N N N -1.177 -0.562 1.606  5.232  -1.636 -0.773 HAR  2CN 50 
2CN HARA HARA H  0 0 N N N -0.986 1.224  1.505  5.066  -1.056 0.902  HARA 2CN 51 
2CN HAS  HAS  H  0 1 N N N -1.722 -2.935 -2.279 -1.679 -2.141 -0.883 HAS  2CN 52 
2CN HASA HASA H  0 0 N N N -1.204 -2.480 -3.941 -1.105 -0.531 -1.383 HASA 2CN 53 
2CN H27  H27  H  0 1 N N N -5.860 -3.182 0.161  -4.670 1.510  4.272  H27  2CN 54 
# 
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 
2CN CAA  CAL  SING N N 1  
2CN CAA  HAA  SING N N 2  
2CN CAA  HAAA SING N N 3  
2CN CAA  HAAB SING N N 4  
2CN OAB  CAV  SING N N 5  
2CN OAC  CAV  DOUB N N 6  
2CN BRAD CAW  SING N N 7  
2CN CAE  CAF  DOUB Y N 8  
2CN CAE  CAH  SING Y N 9  
2CN CAE  HAE  SING N N 10 
2CN CAF  CAX  SING Y N 11 
2CN CAF  HAF  SING N N 12 
2CN CAG  CAI  DOUB Y N 13 
2CN CAG  CAW  SING Y N 14 
2CN CAG  HAG  SING N N 15 
2CN CAH  CAY  DOUB Y N 16 
2CN CAH  HAH  SING N N 17 
2CN CAI  CAZ  SING Y N 18 
2CN CAI  HAI  SING N N 19 
2CN CAJ  CAX  DOUB Y N 20 
2CN CAJ  CAY  SING Y N 21 
2CN CAJ  HAJ  SING N N 22 
2CN CAK  CAW  DOUB Y N 23 
2CN CAK  CBA  SING Y N 24 
2CN CAK  HAK  SING N N 25 
2CN CAL  CAM  SING N N 26 
2CN CAL  HAL  SING N N 27 
2CN CAL  HALA SING N N 28 
2CN CAM  CAN  SING N N 29 
2CN CAM  HAM  SING N N 30 
2CN CAM  HAMA SING N N 31 
2CN CAN  CAO  SING N N 32 
2CN CAN  HAN  SING N N 33 
2CN CAN  HANA SING N N 34 
2CN CAO  CAP  SING N N 35 
2CN CAO  HAO  SING N N 36 
2CN CAO  HAOA SING N N 37 
2CN CAP  CAQ  SING N N 38 
2CN CAP  HAP  SING N N 39 
2CN CAP  HAPA SING N N 40 
2CN CAQ  CAR  SING N N 41 
2CN CAQ  HAQ  SING N N 42 
2CN CAQ  HAQA SING N N 43 
2CN CAR  OAT  SING N N 44 
2CN CAR  HAR  SING N N 45 
2CN CAR  HARA SING N N 46 
2CN CAS  SAU  SING N N 47 
2CN CAS  CAX  SING N N 48 
2CN CAS  HAS  SING N N 49 
2CN CAS  HASA SING N N 50 
2CN OAT  CAY  SING N N 51 
2CN SAU  CAZ  SING N N 52 
2CN CAV  CBA  SING N N 53 
2CN CAZ  CBA  DOUB Y N 54 
2CN OAB  H27  SING N N 55 
# 
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 
2CN SMILES           ACDLabs              12.01 "Brc2cc(c(SCc1cccc(OCCCCCCCC)c1)cc2)C(=O)O"                                                                                                  
2CN SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1"                                                                                                    
2CN SMILES           CACTVS               3.370 "CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1"                                                                                                    
2CN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br"                                                                                                    
2CN SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br"                                                                                                    
2CN InChI            InChI                1.03  "InChI=1S/C22H27BrO3S/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-21-12-11-18(23)15-20(21)22(24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H,24,25)" 
2CN InChIKey         InChI                1.03  DMCLNIZKWQGPTM-UHFFFAOYSA-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 
2CN "SYSTEMATIC NAME" ACDLabs              12.01 "5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid"   
2CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-bromo-2-[(3-octoxyphenyl)methylsulfanyl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2CN "Create component"     2010-08-10 RCSB 
2CN "Modify aromatic_flag" 2011-06-04 RCSB 
2CN "Modify descriptor"    2011-06-04 RCSB 
# 
