data_S1H
# 
_chem_comp.id                                    S1H 
_chem_comp.name                                  1-HEXADECANOSULFONYL-O-L-SERINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H39 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-04 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        393.582 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     S1H 
_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        1FW3 
_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 
S1H N    N    N 0 1 N N N 12.111 15.829 15.875 0.007  0.665  -9.352 N    S1H 1  
S1H CA   CA   C 0 1 N N S 13.458 15.520 16.317 0.970  0.602  -8.245 CA   S1H 2  
S1H C    C    C 0 1 N N N 13.499 14.114 16.895 2.199  -0.148 -8.691 C    S1H 3  
S1H O    O    O 0 1 N N N 12.475 13.426 16.916 2.107  -1.016 -9.527 O    S1H 4  
S1H CB   CB   C 0 1 N N N 13.910 16.510 17.381 0.334  -0.120 -7.056 CB   S1H 5  
S1H OG   OG   O 0 1 N N N 12.949 16.547 18.431 -0.830 0.591  -6.634 OG   S1H 6  
S1H OXT  OXT  O 0 1 N Y N 14.681 13.713 17.375 3.395  0.146  -8.159 OXT  S1H 7  
S1H C1   C1   C 0 1 N N N 12.344 16.572 21.001 -0.582 0.572  -4.025 C1   S1H 8  
S1H C2   C2   C 0 1 N N N 11.083 17.400 21.197 -1.068 -0.104 -2.742 C2   S1H 9  
S1H C3   C3   C 0 1 N N N 10.133 16.831 22.229 -0.369 0.527  -1.536 C3   S1H 10 
S1H C4   C4   C 0 1 N N N 8.949  17.764 22.409 -0.856 -0.148 -0.253 C4   S1H 11 
S1H C5   C5   C 0 1 N N N 7.826  17.022 23.087 -0.156 0.482  0.952  C5   S1H 12 
S1H C6   C6   C 0 1 N N N 6.666  17.941 23.455 -0.643 -0.193 2.235  C6   S1H 13 
S1H C7   C7   C 0 1 N N N 5.422  17.091 23.709 0.055  0.437  3.441  C7   S1H 14 
S1H C8   C8   C 0 1 N N N 4.388  17.793 24.569 -0.430 -0.238 4.724  C8   S1H 15 
S1H C9   C9   C 0 1 N N N 3.653  16.762 25.433 0.268  0.392  5.930  C9   S1H 16 
S1H C10  C10  C 0 1 N N N 2.384  17.370 26.004 -0.218 -0.283 7.213  C10  S1H 17 
S1H C11  C11  C 0 1 N N N 1.489  16.299 26.610 0.481  0.347  8.419  C11  S1H 18 
S1H C12  C12  C 0 1 N N N 0.132  16.872 27.019 -0.005 -0.328 9.702  C12  S1H 19 
S1H C13  C13  C 0 1 N N N 0.225  18.364 27.282 0.693  0.302  10.908 C13  S1H 20 
S1H C14  C14  C 0 1 N N N -1.124 19.030 27.119 0.206  -0.373 12.191 C14  S1H 21 
S1H C15  C15  C 0 1 N N N -1.001 20.518 26.809 0.906  0.257  13.397 C15  S1H 22 
S1H C16  C16  C 0 1 N N N -2.382 21.169 26.654 0.419  -0.418 14.680 C16  S1H 23 
S1H S1   S1   S 0 1 N N N 13.361 17.325 19.737 -1.411 -0.176 -5.455 S1   S1H 24 
S1H O1S  O1S  O 0 1 N N N 12.950 18.666 19.544 -0.957 -1.502 -5.688 O1S  S1H 25 
S1H O2S  O2S  O 0 1 N N N 14.753 17.067 20.001 -2.788 0.170  -5.502 O2S  S1H 26 
S1H H    H    H 0 1 N N N 12.083 16.772 15.487 -0.221 -0.287 -9.592 H    S1H 27 
S1H H2   HN2  H 0 1 N Y N 11.424 15.699 16.617 -0.834 1.081  -8.981 H2   S1H 28 
S1H HA   HA   H 0 1 N N N 14.142 15.589 15.439 1.250  1.613  -7.949 HA   S1H 29 
S1H HB2  1HB  H 0 1 N N N 14.936 16.287 17.755 1.049  -0.167 -6.235 HB2  S1H 30 
S1H HB3  2HB  H 0 1 N N N 14.111 17.521 16.957 0.055  -1.131 -7.353 HB3  S1H 31 
S1H HXT  HXT  H 0 1 N Y N 14.706 12.834 17.736 4.184  -0.334 -8.445 HXT  S1H 32 
S1H H11  1H1  H 0 1 N N N 12.900 16.420 21.954 -0.814 1.636  -3.986 H11  S1H 33 
S1H H12  2H1  H 0 1 N N N 12.116 15.503 20.777 0.495  0.439  -4.120 H12  S1H 34 
S1H H21  1H2  H 0 1 N N N 11.341 18.456 21.441 -0.836 -1.168 -2.781 H21  S1H 35 
S1H H22  2H2  H 0 1 N N N 10.559 17.554 20.224 -2.146 0.029  -2.648 H22  S1H 36 
S1H H31  1H3  H 0 1 N N N 9.813  15.792 21.977 -0.602 1.591  -1.497 H31  S1H 37 
S1H H32  2H3  H 0 1 N N N 10.645 16.613 23.195 0.708  0.394  -1.631 H32  S1H 38 
S1H H41  1H4  H 0 1 N N N 9.226  18.697 22.951 -0.623 -1.213 -0.292 H41  S1H 39 
S1H H42  2H4  H 0 1 N N N 8.627  18.228 21.447 -1.933 -0.015 -0.159 H42  S1H 40 
S1H H51  1H5  H 0 1 N N N 7.478  16.163 22.466 -0.389 1.546  0.991  H51  S1H 41 
S1H H52  2H5  H 0 1 N N N 8.193  16.460 23.977 0.921  0.349  0.857  H52  S1H 42 
S1H H61  1H6  H 0 1 N N N 6.908  18.607 24.315 -0.410 -1.257 2.196  H61  S1H 43 
S1H H62  2H6  H 0 1 N N N 6.491  18.732 22.689 -1.721 -0.060 2.330  H62  S1H 44 
S1H H71  1H7  H 0 1 N N N 4.972  16.746 22.748 -0.176 1.501  3.480  H71  S1H 45 
S1H H72  2H7  H 0 1 N N N 5.698  16.103 24.145 1.133  0.304  3.346  H72  S1H 46 
S1H H81  1H8  H 0 1 N N N 4.834  18.611 25.179 -0.198 -1.302 4.685  H81  S1H 47 
S1H H82  2H8  H 0 1 N N N 3.685  18.410 23.962 -1.508 -0.105 4.819  H82  S1H 48 
S1H H91  1H9  H 0 1 N N N 3.449  15.818 24.874 0.035  1.456  5.969  H91  S1H 49 
S1H H92  2H9  H 0 1 N N N 4.309  16.341 26.230 1.346  0.259  5.835  H92  S1H 50 
S1H H101 1H10 H 0 0 N N N 2.610  18.179 26.736 0.014  -1.347 7.174  H101 S1H 51 
S1H H102 2H10 H 0 0 N N N 1.840  17.976 25.242 -1.296 -0.150 7.308  H102 S1H 52 
S1H H111 1H11 H 0 0 N N N 1.374  15.426 25.925 0.248  1.411  8.458  H111 S1H 53 
S1H H112 2H11 H 0 0 N N N 1.988  15.783 27.463 1.558  0.214  8.324  H112 S1H 54 
S1H H121 1H12 H 0 0 N N N -0.656 16.636 26.266 0.227  -1.392 9.663  H121 S1H 55 
S1H H122 2H12 H 0 0 N N N -0.297 16.327 27.892 -1.083 -0.195 9.797  H122 S1H 56 
S1H H131 1H13 H 0 0 N N N 0.670  18.578 28.281 0.460  1.367  10.947 H131 S1H 57 
S1H H132 2H13 H 0 0 N N N 1.001  18.846 26.643 1.771  0.169  10.813 H132 S1H 58 
S1H H141 1H14 H 0 0 N N N -1.740 18.508 26.350 0.439  -1.437 12.152 H141 S1H 59 
S1H H142 2H14 H 0 0 N N N -1.769 18.856 28.011 -0.870 -0.240 12.286 H142 S1H 60 
S1H H151 1H15 H 0 0 N N N -0.382 21.045 27.571 0.673  1.322  13.436 H151 S1H 61 
S1H H152 2H15 H 0 0 N N N -0.360 20.698 25.914 1.984  0.125  13.302 H152 S1H 62 
S1H H161 1H16 H 0 0 N N N -2.292 22.257 26.427 0.917  0.031  15.539 H161 S1H 63 
S1H H162 2H16 H 0 0 N N N -3.000 20.641 25.891 -0.658 -0.285 14.775 H162 S1H 64 
S1H H163 3H16 H 0 0 N N N -3.022 20.988 27.548 0.652  -1.482 14.641 H163 S1H 65 
# 
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 
S1H N   CA   SING N N 1  
S1H N   H    SING N N 2  
S1H N   H2   SING N N 3  
S1H CA  C    SING N N 4  
S1H CA  CB   SING N N 5  
S1H CA  HA   SING N N 6  
S1H C   O    DOUB N N 7  
S1H C   OXT  SING N N 8  
S1H CB  OG   SING N N 9  
S1H CB  HB2  SING N N 10 
S1H CB  HB3  SING N N 11 
S1H OG  S1   SING N N 12 
S1H OXT HXT  SING N N 13 
S1H C1  C2   SING N N 14 
S1H C1  S1   SING N N 15 
S1H C1  H11  SING N N 16 
S1H C1  H12  SING N N 17 
S1H C2  C3   SING N N 18 
S1H C2  H21  SING N N 19 
S1H C2  H22  SING N N 20 
S1H C3  C4   SING N N 21 
S1H C3  H31  SING N N 22 
S1H C3  H32  SING N N 23 
S1H C4  C5   SING N N 24 
S1H C4  H41  SING N N 25 
S1H C4  H42  SING N N 26 
S1H C5  C6   SING N N 27 
S1H C5  H51  SING N N 28 
S1H C5  H52  SING N N 29 
S1H C6  C7   SING N N 30 
S1H C6  H61  SING N N 31 
S1H C6  H62  SING N N 32 
S1H C7  C8   SING N N 33 
S1H C7  H71  SING N N 34 
S1H C7  H72  SING N N 35 
S1H C8  C9   SING N N 36 
S1H C8  H81  SING N N 37 
S1H C8  H82  SING N N 38 
S1H C9  C10  SING N N 39 
S1H C9  H91  SING N N 40 
S1H C9  H92  SING N N 41 
S1H C10 C11  SING N N 42 
S1H C10 H101 SING N N 43 
S1H C10 H102 SING N N 44 
S1H C11 C12  SING N N 45 
S1H C11 H111 SING N N 46 
S1H C11 H112 SING N N 47 
S1H C12 C13  SING N N 48 
S1H C12 H121 SING N N 49 
S1H C12 H122 SING N N 50 
S1H C13 C14  SING N N 51 
S1H C13 H131 SING N N 52 
S1H C13 H132 SING N N 53 
S1H C14 C15  SING N N 54 
S1H C14 H141 SING N N 55 
S1H C14 H142 SING N N 56 
S1H C15 C16  SING N N 57 
S1H C15 H151 SING N N 58 
S1H C15 H152 SING N N 59 
S1H C16 H161 SING N N 60 
S1H C16 H162 SING N N 61 
S1H C16 H163 SING N N 62 
S1H S1  O1S  DOUB N N 63 
S1H S1  O2S  DOUB N N 64 
# 
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 
S1H SMILES           ACDLabs              10.04 "O=S(=O)(OCC(N)C(=O)O)CCCCCCCCCCCCCCCC"                                                                                                   
S1H InChI            InChI                1.02b "InChI=1/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1/f/h21H" 
S1H InChIKey         InChI                1.02b NKAIXQDVYXAWPS-RSOWEVQJDJ                                                                                                                 
S1H SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCCCCCCCC[S](=O)(=O)OC[C@H](N)C(O)=O"                                                                                             
S1H SMILES           CACTVS               3.341 "CCCCCCCCCCCCCCCC[S](=O)(=O)OC[CH](N)C(O)=O"                                                                                              
S1H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H](C(=O)O)N"                                                                                              
S1H SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCS(=O)(=O)OCC(C(=O)O)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 
S1H "SYSTEMATIC NAME" ACDLabs              10.04 "O-(hexadecylsulfonyl)-L-serine"                     
S1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-hexadecylsulfonyloxy-propanoic acid" 
# 
