data_THT
# 
_chem_comp.id                                    THT 
_chem_comp.name                                  TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H39 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         C16-FATTY-ACYL-SUBSTRATE-MIMIC 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-19 
_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                        357.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     THT 
_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        1BVR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
THT C1   C1   C 0 1 N N N 58.565 11.191 51.864 1.880  0.000  -11.769 C1   THT 1  
THT C2   C2   C 0 1 N N N 57.160 11.711 52.220 0.704  0.000  -10.827 C2   THT 2  
THT O2   O2   O 0 1 N N N 57.039 12.827 52.769 -0.425 0.000  -11.267 O2   THT 3  
THT N3   N3   N 0 1 N N N 56.090 10.930 51.912 0.908  0.000  -9.494  N3   THT 4  
THT C4   C4   C 0 1 N N N 55.073 10.525 52.880 -0.235 0.000  -8.578  C4   THT 5  
THT C5   C5   C 0 1 N N N 55.430 10.825 54.337 0.268  0.000  -7.134  C5   THT 6  
THT S6   S6   S 0 1 N N N 55.718 9.295  55.195 -1.144 0.000  -6.002  S6   THT 7  
THT C7   C7   C 0 1 N N N 54.187 8.724  56.043 -0.322 0.000  -4.500  C7   THT 8  
THT O7   O7   O 0 1 N N N 53.067 9.147  55.676 0.890  0.000  -4.473  O7   THT 9  
THT C8   C8   C 0 1 N N N 54.278 7.713  57.202 -1.105 0.000  -3.213  C8   THT 10 
THT C9   C9   C 0 1 N N N 53.134 7.247  57.836 -0.137 0.000  -2.028  C9   THT 11 
THT C10  C10  C 0 1 N N N 53.261 6.291  59.001 -0.932 0.000  -0.720  C10  THT 12 
THT C11  C11  C 0 1 N N N 52.696 7.016  60.217 0.034  0.000  0.464   C11  THT 13 
THT C12  C12  C 0 1 N N N 53.684 7.089  61.357 -0.760 0.000  1.771   C12  THT 14 
THT C13  C13  C 0 1 N N N 53.302 8.290  62.201 0.207  0.000  2.957   C13  THT 15 
THT C14  C14  C 0 1 N N N 54.549 8.871  62.838 -0.587 0.000  4.264   C14  THT 16 
THT C15  C15  C 0 1 N N N 55.490 9.426  61.759 0.379  0.000  5.449   C15  THT 17 
THT C16  C16  C 0 1 N N N 55.355 10.928 61.659 -0.415 0.000  6.756   C16  THT 18 
THT C17  C17  C 0 1 N N N 55.648 11.397 60.246 0.552  0.000  7.942   C17  THT 19 
THT C18  C18  C 0 1 N N N 56.952 10.812 59.780 -0.242 0.000  9.249   C18  THT 20 
THT C19  C19  C 0 1 N N N 58.036 11.854 59.933 0.724  0.000  10.434  C19  THT 21 
THT C20  C20  C 0 1 N N N 57.919 12.907 58.854 -0.070 0.000  11.741  C20  THT 22 
THT C21  C21  C 0 1 N N N 58.743 12.467 57.651 0.897  0.000  12.927  C21  THT 23 
THT C22  C22  C 0 1 N N N 59.898 13.425 57.447 0.102  0.000  14.234  C22  THT 24 
THT HC11 1HC1 H 0 0 N N N 58.673 10.195 51.374 2.485  -0.890 -11.595 HC11 THT 25 
THT HC12 2HC1 H 0 0 N N N 59.078 11.955 51.235 1.521  0.000  -12.798 HC12 THT 26 
THT HC13 3HC1 H 0 0 N N N 59.193 11.205 52.784 2.485  0.889  -11.595 HC13 THT 27 
THT HN31 1HN3 H 0 0 N N N 56.049 10.641 50.934 1.811  0.000  -9.142  HN31 THT 28 
THT HC41 1HC4 H 0 0 N N N 54.087 10.977 52.620 -0.840 -0.890 -8.752  HC41 THT 29 
THT HC42 2HC4 H 0 0 N N N 54.826 9.444  52.755 -0.840 0.890  -8.752  HC42 THT 30 
THT HC51 1HC5 H 0 0 N N N 56.290 11.528 54.425 0.873  0.890  -6.960  HC51 THT 31 
THT HC52 2HC5 H 0 0 N N N 54.659 11.454 54.840 0.873  -0.890 -6.960  HC52 THT 32 
THT HC81 1HC8 H 0 0 N N N 54.860 6.831  56.847 -1.733 -0.890 -3.169  HC81 THT 33 
THT HC82 2HC8 H 0 0 N N N 54.956 8.137  57.979 -1.733 0.890  -3.169  HC82 THT 34 
THT HC91 1HC9 H 0 0 N N N 52.526 8.123  58.160 0.490  0.890  -2.071  HC91 THT 35 
THT HC92 2HC9 H 0 0 N N N 52.466 6.786  57.070 0.489  -0.890 -2.071  HC92 THT 36 
THT H101 1H10 H 0 0 N N N 52.782 5.301  58.814 -1.560 -0.890 -0.677  H101 THT 37 
THT H102 2H10 H 0 0 N N N 54.299 5.915  59.153 -1.560 0.890  -0.677  H102 THT 38 
THT H111 1H11 H 0 0 N N N 52.324 8.030  59.942 0.662  0.890  0.421   H111 THT 39 
THT H112 2H11 H 0 0 N N N 51.735 6.556  60.547 0.662  -0.890 0.421   H112 THT 40 
THT H121 1H12 H 0 0 N N N 53.745 6.143  61.944 -1.388 -0.890 1.815   H121 THT 41 
THT H122 2H12 H 0 0 N N N 54.745 7.113  61.015 -1.388 0.890  1.815   H122 THT 42 
THT H131 1H13 H 0 0 N N N 52.730 9.050  61.619 0.834  0.890  2.913   H131 THT 43 
THT H132 2H13 H 0 0 N N N 52.517 8.044  62.954 0.834  -0.890 2.913   H132 THT 44 
THT H141 1H14 H 0 0 N N N 54.303 9.637  63.609 -1.215 -0.890 4.307   H141 THT 45 
THT H142 2H14 H 0 0 N N N 55.062 8.132  63.497 -1.215 0.890  4.307   H142 THT 46 
THT H151 1H15 H 0 0 N N N 56.546 9.115  61.931 1.007  0.890  5.406   H151 THT 47 
THT H152 2H15 H 0 0 N N N 55.329 8.929  60.773 1.007  -0.890 5.406   H152 THT 48 
THT H161 1H16 H 0 0 N N N 54.357 11.278 62.013 -1.043 -0.890 6.800   H161 THT 49 
THT H162 2H16 H 0 0 N N N 55.991 11.451 62.409 -1.043 0.890  6.800   H162 THT 50 
THT H171 1H17 H 0 0 N N N 54.810 11.169 59.545 1.179  0.890  7.898   H171 THT 51 
THT H172 2H17 H 0 0 N N N 55.631 12.508 60.160 1.179  -0.890 7.898   H172 THT 52 
THT H181 1H18 H 0 0 N N N 57.201 9.858  60.301 -0.870 -0.890 9.292   H181 THT 53 
THT H182 2H18 H 0 0 N N N 56.891 10.409 58.741 -0.870 0.890  9.292   H182 THT 54 
THT H191 1H19 H 0 0 N N N 58.035 12.304 60.952 1.352  0.890  10.391  H191 THT 55 
THT H192 2H19 H 0 0 N N N 59.051 11.394 59.954 1.352  -0.890 10.391  H192 THT 56 
THT H201 1H20 H 0 0 N N N 56.859 13.128 58.587 -0.698 -0.890 11.785  H201 THT 57 
THT H202 2H20 H 0 0 N N N 58.202 13.922 59.216 -0.698 0.890  11.785  H202 THT 58 
THT H211 1H21 H 0 0 N N N 59.084 11.409 57.739 1.524  0.890  12.883  H211 THT 59 
THT H212 2H21 H 0 0 N N N 58.120 12.357 56.732 1.524  -0.890 12.883  H212 THT 60 
THT H221 1H22 H 0 0 N N N 60.501 13.102 56.566 0.791  0.000  15.078  H221 THT 61 
THT H222 2H22 H 0 0 N N N 59.556 14.482 57.358 -0.525 0.890  14.277  H222 THT 62 
THT H223 3H22 H 0 0 N N N 60.520 13.534 58.365 -0.525 -0.890 14.277  H223 THT 63 
# 
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 
THT C1  C2   SING N N 1  
THT C1  HC11 SING N N 2  
THT C1  HC12 SING N N 3  
THT C1  HC13 SING N N 4  
THT C2  O2   DOUB N N 5  
THT C2  N3   SING N N 6  
THT N3  C4   SING N N 7  
THT N3  HN31 SING N N 8  
THT C4  C5   SING N N 9  
THT C4  HC41 SING N N 10 
THT C4  HC42 SING N N 11 
THT C5  S6   SING N N 12 
THT C5  HC51 SING N N 13 
THT C5  HC52 SING N N 14 
THT S6  C7   SING N N 15 
THT C7  O7   DOUB N N 16 
THT C7  C8   SING N N 17 
THT C8  C9   SING N N 18 
THT C8  HC81 SING N N 19 
THT C8  HC82 SING N N 20 
THT C9  C10  SING N N 21 
THT C9  HC91 SING N N 22 
THT C9  HC92 SING N N 23 
THT C10 C11  SING N N 24 
THT C10 H101 SING N N 25 
THT C10 H102 SING N N 26 
THT C11 C12  SING N N 27 
THT C11 H111 SING N N 28 
THT C11 H112 SING N N 29 
THT C12 C13  SING N N 30 
THT C12 H121 SING N N 31 
THT C12 H122 SING N N 32 
THT C13 C14  SING N N 33 
THT C13 H131 SING N N 34 
THT C13 H132 SING N N 35 
THT C14 C15  SING N N 36 
THT C14 H141 SING N N 37 
THT C14 H142 SING N N 38 
THT C15 C16  SING N N 39 
THT C15 H151 SING N N 40 
THT C15 H152 SING N N 41 
THT C16 C17  SING N N 42 
THT C16 H161 SING N N 43 
THT C16 H162 SING N N 44 
THT C17 C18  SING N N 45 
THT C17 H171 SING N N 46 
THT C17 H172 SING N N 47 
THT C18 C19  SING N N 48 
THT C18 H181 SING N N 49 
THT C18 H182 SING N N 50 
THT C19 C20  SING N N 51 
THT C19 H191 SING N N 52 
THT C19 H192 SING N N 53 
THT C20 C21  SING N N 54 
THT C20 H201 SING N N 55 
THT C20 H202 SING N N 56 
THT C21 C22  SING N N 57 
THT C21 H211 SING N N 58 
THT C21 H212 SING N N 59 
THT C22 H221 SING N N 60 
THT C22 H222 SING N N 61 
THT C22 H223 SING N N 62 
# 
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 
THT SMILES           ACDLabs              10.04 O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC                                                                                    
THT InChI            InChI                1.02b InChI=1/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)/f/h21H 
THT InChIKey         InChI                1.02b GDVZALUOXPTSHD-PKSOQXRJCI                                                                                         
THT SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O                                                                                    
THT SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O                                                                                    
THT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C                                                                                    
THT SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C                                                                                    
# 
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 
THT "SYSTEMATIC NAME" ACDLabs              10.04 "S-[2-(acetylamino)ethyl] hexadecanethioate" 
THT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-(2-acetamidoethyl) hexadecanethioate"     
# 
