data_HT5
# 
_chem_comp.id                                    HT5 
_chem_comp.name                                  (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H26 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-09-19 
_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                        272.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HT5 
_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        2VC7 
_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 
HT5 O1   O1   O 0 1 N N N 16.239 -18.248 -10.733 -1.511 -0.228 1.197  O1   HT5 1  
HT5 C10  C10  C 0 1 N N N 16.470 -17.879 -11.837 -1.536 0.433  0.180  C10  HT5 2  
HT5 N2   N2   N 0 1 N N N 17.252 -16.825 -12.057 -2.713 0.857  -0.319 N2   HT5 3  
HT5 SD   SD   S 1 1 N N N 19.551 -14.473 -10.968 -6.016 -0.857 -0.267 SD   HT5 4  
HT5 C11  C11  C 0 1 N N S 17.745 -16.283 -10.819 -3.964 0.520  0.366  C11  HT5 5  
HT5 C12  C12  C 0 1 N N N 18.040 -14.810 -10.720 -4.426 -0.834 -0.086 C12  HT5 6  
HT5 O2   O2   O 0 1 N N N 17.343 -13.894 -10.463 -3.616 -1.884 -0.307 O2   HT5 7  
HT5 C13  C13  C 0 1 N N N 19.079 -17.009 -10.780 -5.019 1.583  0.043  C13  HT5 8  
HT5 C14  C14  C 0 1 N N N 20.183 -16.073 -11.234 -6.376 0.864  0.192  C14  HT5 9  
HT5 C9   C9   C 0 1 N N N 15.830 -18.648 -12.904 -0.249 0.784  -0.521 C9   HT5 10 
HT5 C2   C2   C 0 1 N N N 14.361 -18.595 -12.491 0.931  0.191  0.251  C2   HT5 11 
HT5 C1   C1   C 0 1 N N N 14.064 -19.478 -11.301 2.237  0.548  -0.461 C1   HT5 12 
HT5 C50  C50  C 0 1 N N N 14.363 -20.952 -11.523 3.418  -0.046 0.311  C50  HT5 13 
HT5 C8   C8   C 0 1 N N N 14.805 -25.071 -13.769 9.697  -0.163 -0.281 C8   HT5 14 
HT5 C6   C6   C 0 1 N N N 13.334 -24.852 -13.536 8.391  -0.520 0.431  C6   HT5 15 
HT5 C3   C3   C 0 1 N N N 13.986 -21.472 -12.909 4.724  0.311  -0.401 C3   HT5 16 
HT5 C4   C4   C 0 1 N N N 12.836 -22.450 -12.864 5.904  -0.283 0.371  C4   HT5 17 
HT5 C5   C5   C 0 1 N N N 12.858 -23.476 -13.982 7.210  0.074  -0.341 C5   HT5 18 
HT5 H2   H2   H 0 1 N N N 17.156 -13.890 -9.532  -4.034 -2.707 -0.596 H2   HT5 19 
HT5 H11  H11  H 0 1 N N N 16.992 -16.410 -10.027 -3.791 0.501  1.441  H11  HT5 20 
HT5 H141 1H14 H 0 0 N N N 20.423 -16.231 -12.296 -7.112 1.294  -0.486 H141 HT5 21 
HT5 H142 2H14 H 0 0 N N N 21.120 -16.243 -10.683 -6.726 0.919  1.223  H142 HT5 22 
HT5 H131 1H13 H 0 0 N N N 19.040 -17.881 -11.450 -4.950 2.411  0.749  H131 HT5 23 
HT5 H132 2H13 H 0 0 N N N 19.283 -17.342 -9.752  -4.892 1.946  -0.977 H132 HT5 24 
HT5 HA   HA   H 0 1 N N N 17.468 -16.459 -12.962 -2.733 1.385  -1.133 HA   HT5 25 
HT5 H9C1 1H9C H 0 0 N N N 15.998 -18.200 -13.895 -0.263 0.378  -1.532 H9C1 HT5 26 
HT5 H9C2 2H9C H 0 0 N N N 16.223 -19.670 -13.009 -0.145 1.868  -0.567 H9C2 HT5 27 
HT5 H2C1 1H2C H 0 0 N N N 14.110 -17.557 -12.227 0.946  0.597  1.262  H2C1 HT5 28 
HT5 H2C2 2H2C H 0 0 N N N 13.760 -18.958 -13.338 0.827  -0.893 0.297  H2C2 HT5 29 
HT5 H1C1 1H1C H 0 0 N N N 14.683 -19.131 -10.460 2.223  0.141  -1.472 H1C1 HT5 30 
HT5 H1C2 2H1C H 0 0 N N N 12.984 -19.399 -11.110 2.342  1.632  -0.507 H1C2 HT5 31 
HT5 H501 1H50 H 0 0 N N N 15.445 -21.100 -11.390 3.432  0.361  1.322  H501 HT5 32 
HT5 H502 2H50 H 0 0 N N N 13.752 -21.511 -10.799 3.313  -1.130 0.357  H502 HT5 33 
HT5 H3C1 1H3C H 0 0 N N N 13.692 -20.616 -13.535 4.710  -0.096 -1.412 H3C1 HT5 34 
HT5 H3C2 2H3C H 0 0 N N N 14.860 -21.998 -13.321 4.828  1.395  -0.447 H3C2 HT5 35 
HT5 H4C1 1H4C H 0 0 N N N 12.885 -22.989 -11.906 5.918  0.124  1.382  H4C1 HT5 36 
HT5 H4C2 2H4C H 0 0 N N N 11.911 -21.866 -12.981 5.800  -1.367 0.416  H4C2 HT5 37 
HT5 H5C1 1H5C H 0 0 N N N 11.835 -23.578 -14.373 7.315  1.158  -0.387 H5C1 HT5 38 
HT5 H5C2 2H5C H 0 0 N N N 13.569 -23.116 -14.740 7.196  -0.333 -1.352 H5C2 HT5 39 
HT5 H6C1 1H6C H 0 0 N N N 13.136 -24.953 -12.459 8.286  -1.604 0.476  H6C1 HT5 40 
HT5 H6C2 2H6C H 0 0 N N N 12.790 -25.599 -14.133 8.405  -0.113 1.442  H6C2 HT5 41 
HT5 H8C1 1H8C H 0 0 N N N 15.002 -25.124 -14.850 9.801  0.921  -0.327 H8C1 HT5 42 
HT5 H8C2 2H8C H 0 0 N N N 15.373 -24.236 -13.334 10.538 -0.586 0.268  H8C2 HT5 43 
HT5 H8C3 3H8C H 0 0 N N N 15.115 -26.013 -13.293 9.683  -0.569 -1.293 H8C3 HT5 44 
# 
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 
HT5 O2  C12  SING N N 1  
HT5 C12 SD   DOUB N N 2  
HT5 C12 C11  SING N N 3  
HT5 SD  C14  SING N N 4  
HT5 C14 C13  SING N N 5  
HT5 C13 C11  SING N N 6  
HT5 C11 N2   SING N N 7  
HT5 N2  C10  SING N N 8  
HT5 C10 O1   DOUB N N 9  
HT5 C10 C9   SING N N 10 
HT5 C9  C2   SING N N 11 
HT5 C2  C1   SING N N 12 
HT5 C1  C50  SING N N 13 
HT5 C50 C3   SING N N 14 
HT5 C3  C4   SING N N 15 
HT5 C4  C5   SING N N 16 
HT5 C5  C6   SING N N 17 
HT5 C6  C8   SING N N 18 
HT5 O2  H2   SING N N 19 
HT5 C11 H11  SING N N 20 
HT5 C14 H141 SING N N 21 
HT5 C14 H142 SING N N 22 
HT5 C13 H131 SING N N 23 
HT5 C13 H132 SING N N 24 
HT5 N2  HA   SING N N 25 
HT5 C9  H9C1 SING N N 26 
HT5 C9  H9C2 SING N N 27 
HT5 C2  H2C1 SING N N 28 
HT5 C2  H2C2 SING N N 29 
HT5 C1  H1C1 SING N N 30 
HT5 C1  H1C2 SING N N 31 
HT5 C50 H501 SING N N 32 
HT5 C50 H502 SING N N 33 
HT5 C3  H3C1 SING N N 34 
HT5 C3  H3C2 SING N N 35 
HT5 C4  H4C1 SING N N 36 
HT5 C4  H4C2 SING N N 37 
HT5 C5  H5C1 SING N N 38 
HT5 C5  H5C2 SING N N 39 
HT5 C6  H6C1 SING N N 40 
HT5 C6  H6C2 SING N N 41 
HT5 C8  H8C1 SING N N 42 
HT5 C8  H8C2 SING N N 43 
HT5 C8  H8C3 SING N N 44 
# 
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 
HT5 SMILES           ACDLabs              10.04 O=C(NC1C(O)=[S+]CC1)CCCCCCCCC                                                                                                            
HT5 InChI            InChI                1.02b InChI=1/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H-,15,16,17)/p+1/t12-/m0/s1/fC14H26NO2S/h15,17H/q+1 
HT5 InChIKey         InChI                1.02b JRWBRTKPJHKDDT-QWXXGVRGDX                                                                                                                
HT5 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC(=O)N[C@H]1CC[S+]=C1O                                                                                                          
HT5 SMILES           CACTVS               3.341 CCCCCCCCCC(=O)N[CH]1CC[S+]=C1O                                                                                                           
HT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)N[C@H]1CC[S+]=C1O                                                                                                          
HT5 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)NC1CC[S+]=C1O                                                                                                              
# 
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 
HT5 "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium     
HT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S)-2-hydroxy-4,5-dihydro-3H-thiophen-1-ium-3-yl]decanamide 
# 
