data_2RD
# 
_chem_comp.id                                    2RD 
_chem_comp.name                                  "5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H27 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-carboxy-5-dodecylsulfanyl-1,2,3-triazole 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-08 
_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                        313.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2RD 
_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        2RDI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
2RD CAA  CAA  C 0 1 N N N 41.077 11.655 6.369  11.653 -0.362 -0.000 CAA  2RD 1  
2RD CAD  CAD  C 0 1 N N N 41.722 10.369 6.905  10.391 0.504  0.000  CAD  2RD 2  
2RD CAE  CAE  C 0 1 N N N 40.678 9.416  7.507  9.154  -0.396 -0.000 CAE  2RD 3  
2RD CAF  CAF  C 0 1 N N N 40.634 9.507  9.046  7.893  0.470  0.000  CAF  2RD 4  
2RD CAG  CAG  C 0 1 N N N 40.330 8.152  9.710  6.656  -0.431 -0.000 CAG  2RD 5  
2RD CAH  CAH  C 0 1 N N N 38.851 7.747  9.606  5.395  0.435  0.000  CAH  2RD 6  
2RD CAI  CAI  C 0 1 N N N 38.715 6.224  9.764  4.158  -0.465 -0.000 CAI  2RD 7  
2RD CAJ  CAJ  C 0 1 N N N 37.315 5.802  10.255 2.896  0.400  0.001  CAJ  2RD 8  
2RD CAK  CAK  C 0 1 N N N 37.087 4.289  10.063 1.660  -0.500 -0.000 CAK  2RD 9  
2RD CAL  CAL  C 0 1 N N N 36.350 3.668  11.256 0.398  0.366  0.001  CAL  2RD 10 
2RD CAM  CAM  C 0 1 N N N 34.832 3.852  11.137 -0.839 -0.535 0.000  CAM  2RD 11 
2RD CAN  CAN  C 0 1 N N N 34.271 4.659  12.311 -2.100 0.331  0.001  CAN  2RD 12 
2RD SAR  SAR  S 0 1 N N N 32.444 4.633  12.325 -3.563 -0.734 0.000  SAR  2RD 13 
2RD CAU  CAU  C 0 1 Y N N 32.089 5.113  14.010 -4.832 0.489  0.001  CAU  2RD 14 
2RD NAQ  NAQ  N 0 1 Y N N 32.961 5.289  15.014 -4.664 1.833  -0.004 NAQ  2RD 15 
2RD NAO  NAO  N 0 1 Y N N 32.291 5.626  16.010 -5.944 2.404  -0.002 NAO  2RD 16 
2RD NAP  NAP  N 0 1 Y N N 31.057 5.685  15.817 -6.821 1.463  0.005  NAP  2RD 17 
2RD CAT  CAT  C 0 1 Y N N 30.846 5.374  14.549 -6.205 0.265  0.001  CAT  2RD 18 
2RD CAS  CAS  C 0 1 N N N 29.509 5.285  13.891 -6.865 -1.043 -0.000 CAS  2RD 19 
2RD OAC  OAC  O 0 1 N N N 29.442 4.987  12.673 -6.199 -2.061 -0.001 OAC  2RD 20 
2RD OAB  OAB  O 0 1 N N N 28.526 5.457  14.641 -8.212 -1.119 -0.000 OAB  2RD 21 
2RD HAA1 1HAA H 0 0 N N N 40.923 12.361 7.198  12.534 0.280  -0.000 HAA1 2RD 22 
2RD HAA2 2HAA H 0 0 N N N 41.738 12.111 5.617  11.661 -0.991 0.889  HAA2 2RD 23 
2RD HAA3 3HAA H 0 0 N N N 40.108 11.414 5.908  11.661 -0.990 -0.891 HAA3 2RD 24 
2RD HAD1 1HAD H 0 0 N N N 42.230 9.857  6.075  10.382 1.133  0.891  HAD1 2RD 25 
2RD HAD2 2HAD H 0 0 N N N 42.432 10.646 7.698  10.382 1.134  -0.889 HAD2 2RD 26 
2RD HAE1 1HAE H 0 0 N N N 39.687 9.683  7.110  9.163  -1.025 -0.891 HAE1 2RD 27 
2RD HAE2 2HAE H 0 0 N N N 40.956 8.388  7.233  9.163  -1.026 0.889  HAE2 2RD 28 
2RD HAF1 1HAF H 0 0 N N N 41.614 9.857  9.402  7.884  1.098  0.891  HAF1 2RD 29 
2RD HAF2 2HAF H 0 0 N N N 39.826 10.202 9.318  7.884  1.100  -0.889 HAF2 2RD 30 
2RD HAG1 1HAG H 0 0 N N N 40.935 7.380  9.211  6.665  -1.059 -0.891 HAG1 2RD 31 
2RD HAG2 2HAG H 0 0 N N N 40.571 8.247  10.779 6.665  -1.061 0.889  HAG2 2RD 32 
2RD HAH1 1HAH H 0 0 N N N 38.279 8.248  10.401 5.386  1.064  0.891  HAH1 2RD 33 
2RD HAH2 2HAH H 0 0 N N N 38.461 8.046  8.622  5.386  1.065  -0.889 HAH2 2RD 34 
2RD HAI1 1HAI H 0 0 N N N 38.897 5.755  8.786  4.166  -1.094 -0.891 HAI1 2RD 35 
2RD HAI2 2HAI H 0 0 N N N 39.447 5.899  10.518 4.167  -1.095 0.889  HAI2 2RD 36 
2RD HAJ1 1HAJ H 0 0 N N N 37.226 6.042  11.325 2.888  1.029  0.891  HAJ1 2RD 37 
2RD HAJ2 2HAJ H 0 0 N N N 36.561 6.345  9.667  2.888  1.030  -0.889 HAJ2 2RD 38 
2RD HAK1 1HAK H 0 0 N N N 36.483 4.136  9.157  1.668  -1.129 -0.890 HAK1 2RD 39 
2RD HAK2 2HAK H 0 0 N N N 38.070 3.802  9.976  1.668  -1.130 0.890  HAK2 2RD 40 
2RD HAL1 1HAL H 0 0 N N N 36.575 2.592  11.290 0.389  0.994  0.891  HAL1 2RD 41 
2RD HAL2 2HAL H 0 0 N N N 36.689 4.172  12.173 0.389  0.996  -0.889 HAL2 2RD 42 
2RD HAM1 1HAM H 0 0 N N N 34.612 4.387  10.202 -0.830 -1.163 -0.890 HAM1 2RD 43 
2RD HAM2 2HAM H 0 0 N N N 34.361 2.858  11.144 -0.830 -1.164 0.890  HAM2 2RD 44 
2RD HAN1 1HAN H 0 0 N N N 34.640 4.222  13.251 -2.109 0.960  0.891  HAN1 2RD 45 
2RD HAN2 2HAN H 0 0 N N N 34.603 5.702  12.205 -2.109 0.961  -0.889 HAN2 2RD 46 
2RD HNAQ HNAQ H 0 0 N N N 33.953 5.173  14.972 -3.819 2.310  -0.008 HNAQ 2RD 47 
2RD HOAB HOAB H 0 0 N N N 27.724 5.328  14.148 -8.602 -2.004 -0.001 HOAB 2RD 48 
# 
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 
2RD CAA CAD  SING N N 1  
2RD CAD CAE  SING N N 2  
2RD CAE CAF  SING N N 3  
2RD CAF CAG  SING N N 4  
2RD CAH CAG  SING N N 5  
2RD CAH CAI  SING N N 6  
2RD CAI CAJ  SING N N 7  
2RD CAK CAJ  SING N N 8  
2RD CAK CAL  SING N N 9  
2RD CAM CAL  SING N N 10 
2RD CAM CAN  SING N N 11 
2RD CAN SAR  SING N N 12 
2RD SAR CAU  SING N N 13 
2RD OAC CAS  DOUB N N 14 
2RD CAS CAT  SING N N 15 
2RD CAS OAB  SING N N 16 
2RD CAU CAT  DOUB N N 17 
2RD CAU NAQ  SING N N 18 
2RD CAT NAP  SING N N 19 
2RD NAQ NAO  SING N N 20 
2RD NAP NAO  DOUB N N 21 
2RD CAA HAA1 SING N N 22 
2RD CAA HAA2 SING N N 23 
2RD CAA HAA3 SING N N 24 
2RD CAD HAD1 SING N N 25 
2RD CAD HAD2 SING N N 26 
2RD CAE HAE1 SING N N 27 
2RD CAE HAE2 SING N N 28 
2RD CAF HAF1 SING N N 29 
2RD CAF HAF2 SING N N 30 
2RD CAG HAG1 SING N N 31 
2RD CAG HAG2 SING N N 32 
2RD CAH HAH1 SING N N 33 
2RD CAH HAH2 SING N N 34 
2RD CAI HAI1 SING N N 35 
2RD CAI HAI2 SING N N 36 
2RD CAJ HAJ1 SING N N 37 
2RD CAJ HAJ2 SING N N 38 
2RD CAK HAK1 SING Y N 39 
2RD CAK HAK2 SING Y N 40 
2RD CAL HAL1 SING Y N 41 
2RD CAL HAL2 SING N N 42 
2RD CAM HAM1 SING Y N 43 
2RD CAM HAM2 SING Y N 44 
2RD CAN HAN1 SING N N 45 
2RD CAN HAN2 SING N N 46 
2RD NAQ HNAQ SING N N 47 
2RD OAB HOAB SING N N 48 
# 
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 
2RD SMILES           ACDLabs              10.04 O=C(O)c1nnnc1SCCCCCCCCCCCC                                                                                                
2RD InChI            InChI                1.02b InChI=1/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)/f/h17,19H 
2RD InChIKey         InChI                1.02b IEZPFPQAXAREGM-FQFUPTBWCO                                                                                                 
2RD SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCSc1[nH]nnc1C(O)=O                                                                                             
2RD SMILES           CACTVS               3.341 CCCCCCCCCCCCSc1[nH]nnc1C(O)=O                                                                                             
2RD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCSc1c(nn[nH]1)C(=O)O                                                                                           
2RD SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCSc1c(nn[nH]1)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 
2RD "SYSTEMATIC NAME" ACDLabs              10.04 "5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid" 
2RD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-dodecylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid"   
# 
