data_HST
# 
_chem_comp.id                                    HST 
_chem_comp.name                                  4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H25 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-24 
_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                        299.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HST 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AL7 
_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 
HST N1   N1   N 0 1 Y N N 47.018 53.092 19.948 -0.308 1.574  1.195  N1   HST 1  
HST N2   N2   N 0 1 Y N N 47.488 53.656 21.075 -1.076 2.119  2.232  N2   HST 2  
HST N3   N3   N 0 1 Y N N 48.228 54.735 20.770 -2.108 1.374  2.424  N3   HST 3  
HST CB1  CB1  C 0 1 Y N N 47.468 53.840 18.892 -0.947 0.455  0.777  CB1  HST 4  
HST CB2  CB2  C 0 1 Y N N 48.241 54.874 19.395 -2.090 0.341  1.561  CB2  HST 5  
HST CB3  CB3  C 0 1 N N N 49.230 55.783 18.668 -3.095 -0.721 1.470  CB3  HST 6  
HST O1   O1   O 0 1 N N N 49.940 56.593 19.247 -2.971 -1.606 0.645  O1   HST 7  
HST O2   O2   O 0 1 N N N 49.057 55.832 17.322 -4.158 -0.718 2.301  O2   HST 8  
HST S    S    S 0 1 N N N 46.756 53.876 17.299 -0.435 -0.635 -0.508 S    HST 9  
HST C1   C1   C 0 1 N N N 44.243 58.389 13.633 3.766  -0.547 4.823  C1   HST 10 
HST C2   C2   C 0 1 N N N 45.068 57.101 13.782 2.697  -0.022 3.863  C2   HST 11 
HST C3   C3   C 0 1 N N N 44.728 56.279 15.039 2.998  -0.514 2.446  C3   HST 12 
HST C4   C4   C 0 1 N N N 44.849 57.074 16.357 1.929  0.009  1.486  C4   HST 13 
HST C5   C5   C 0 1 N N N 45.497 56.262 17.491 2.230  -0.481 0.069  C5   HST 14 
HST C6   C6   C 0 1 N N N 45.182 54.754 17.480 1.183  0.074  -0.897 C6   HST 15 
HST C7   C7   C 0 1 N N N 44.467 54.198 18.740 1.568  -0.290 -2.332 C7   HST 16 
HST C8   C8   C 0 1 N N N 44.222 55.243 19.846 0.521  0.266  -3.299 C8   HST 17 
HST C9   C9   C 0 1 N N N 42.750 55.287 20.290 0.906  -0.098 -4.734 C9   HST 18 
HST C10  C10  C 0 1 N N N 42.545 55.011 21.789 -0.140 0.458  -5.700 C10  HST 19 
HST C11  C11  C 0 1 N N N 41.378 54.059 22.095 0.244  0.094  -7.135 C11  HST 20 
HST HN1  HN1  H 0 1 N N N 46.444 52.275 19.891 0.522  1.931  0.842  HN1  HST 21 
HST HO2  HO2  H 0 1 N N N 49.556 56.557 16.964 -4.821 -1.420 2.241  HO2  HST 22 
HST H11  1H1  H 0 1 N N N 43.288 58.157 13.138 3.552  -0.197 5.833  H11  HST 23 
HST H12  2H1  H 0 1 N N N 44.804 59.116 13.027 3.765  -1.637 4.809  H12  HST 24 
HST H13  3H1  H 0 1 N N N 44.046 58.816 14.627 4.745  -0.181 4.512  H13  HST 25 
HST H21  1H2  H 0 1 N N N 46.121 57.404 13.873 1.718  -0.388 4.174  H21  HST 26 
HST H22  2H2  H 0 1 N N N 44.874 56.470 12.902 2.699  1.067  3.877  H22  HST 27 
HST H31  1H3  H 0 1 N N N 45.455 55.455 15.092 3.977  -0.148 2.135  H31  HST 28 
HST H32  2H3  H 0 1 N N N 43.689 55.929 14.946 2.996  -1.604 2.431  H32  HST 29 
HST H41  1H4  H 0 1 N N N 43.831 57.338 16.679 0.950  -0.356 1.797  H41  HST 30 
HST H42  2H4  H 0 1 N N N 45.470 57.962 16.169 1.930  1.099  1.500  H42  HST 31 
HST H51  1H5  H 0 1 N N N 45.082 56.657 18.430 3.220  -0.139 -0.231 H51  HST 32 
HST H52  2H5  H 0 1 N N N 46.587 56.375 17.400 2.200  -1.571 0.048  H52  HST 33 
HST H6   H6   H 0 1 N N N 44.476 54.597 16.651 1.137  1.159  -0.798 H6   HST 34 
HST H71  1H7  H 0 1 N N N 45.130 53.432 19.169 2.543  0.137  -2.566 H71  HST 35 
HST H72  2H7  H 0 1 N N N 43.489 53.803 18.426 1.614  -1.374 -2.431 H72  HST 36 
HST H81  1H8  H 0 1 N N N 44.483 56.232 19.441 -0.453 -0.161 -3.064 H81  HST 37 
HST H82  2H8  H 0 1 N N N 44.843 54.984 20.716 0.475  1.351  -3.199 H82  HST 38 
HST H91  1H9  H 0 1 N N N 42.223 54.493 19.741 1.881  0.329  -4.968 H91  HST 39 
HST H92  2H9  H 0 1 N N N 42.358 56.291 20.072 0.952  -1.182 -4.833 H92  HST 40 
HST H101 1H10 H 0 0 N N N 42.306 55.974 22.263 -1.115 0.030  -5.466 H101 HST 41 
HST H102 2H10 H 0 0 N N N 43.467 54.555 22.180 -0.186 1.543  -5.601 H102 HST 42 
HST H111 1H11 H 0 0 N N N 41.507 53.127 21.525 -0.501 0.490  -7.824 H111 HST 43 
HST H112 2H11 H 0 0 N N N 40.430 54.537 21.807 1.219  0.521  -7.370 H112 HST 44 
HST H113 3H11 H 0 0 N N N 41.362 53.832 23.171 0.290  -0.990 -7.234 H113 HST 45 
# 
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 
HST N1  N2   SING Y N 1  
HST N1  CB1  SING Y N 2  
HST N1  HN1  SING N N 3  
HST N2  N3   DOUB Y N 4  
HST N3  CB2  SING Y N 5  
HST CB1 CB2  DOUB Y N 6  
HST CB1 S    SING N N 7  
HST CB2 CB3  SING N N 8  
HST CB3 O1   DOUB N N 9  
HST CB3 O2   SING N N 10 
HST O2  HO2  SING N N 11 
HST S   C6   SING N N 12 
HST C1  C2   SING N N 13 
HST C1  H11  SING N N 14 
HST C1  H12  SING N N 15 
HST C1  H13  SING N N 16 
HST C2  C3   SING N N 17 
HST C2  H21  SING N N 18 
HST C2  H22  SING N N 19 
HST C3  C4   SING N N 20 
HST C3  H31  SING N N 21 
HST C3  H32  SING N N 22 
HST C4  C5   SING N N 23 
HST C4  H41  SING N N 24 
HST C4  H42  SING N N 25 
HST C5  C6   SING N N 26 
HST C5  H51  SING N N 27 
HST C5  H52  SING N N 28 
HST C6  C7   SING N N 29 
HST C6  H6   SING N N 30 
HST C7  C8   SING N N 31 
HST C7  H71  SING N N 32 
HST C7  H72  SING N N 33 
HST C8  C9   SING N N 34 
HST C8  H81  SING N N 35 
HST C8  H82  SING N N 36 
HST C9  C10  SING N N 37 
HST C9  H91  SING N N 38 
HST C9  H92  SING N N 39 
HST C10 C11  SING N N 40 
HST C10 H101 SING N N 41 
HST C10 H102 SING N N 42 
HST C11 H111 SING N N 43 
HST C11 H112 SING N N 44 
HST C11 H113 SING N N 45 
# 
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 
HST SMILES           ACDLabs              10.04 O=C(O)c1nnnc1SC(CCCCC)CCCCC                                                                                                  
HST InChI            InChI                1.02b InChI=1/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)/f/h16,18H 
HST InChIKey         InChI                1.02b GROSWUGUHPUYIU-CUNFQGHECD                                                                                                    
HST SMILES_CANONICAL CACTVS               3.341 CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O                                                                                               
HST SMILES           CACTVS               3.341 CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O                                                                                               
HST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O                                                                                             
HST SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(CCCCC)Sc1c(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 
HST "SYSTEMATIC NAME" ACDLabs              10.04 "5-[(1-pentylhexyl)sulfanyl]-1H-1,2,3-triazole-4-carboxylic acid" 
HST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-undecan-6-ylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid"      
# 
