data_NCW
# 
_chem_comp.id                                    NCW 
_chem_comp.name                                  (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C15 H28 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-09 
_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                        332.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NCW 
_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        2VRJ 
_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 
NCW S1   S1   S 0 1 N N N 0.242  7.864  11.428 0.953   -2.663 0.314  S1   NCW 1  
NCW C7   C7   C 0 1 N N N -0.611 7.965  10.087 1.003   -1.029 -0.195 C7   NCW 2  
NCW N1   N1   N 0 1 N N N -1.262 9.093  9.730  2.185   -0.450 -0.485 N1   NCW 3  
NCW C5   C5   C 0 1 N N S -2.064 9.239  8.531  3.554   -1.029 -0.434 C5   NCW 4  
NCW C4   C4   C 0 1 N N R -1.145 10.062 7.644  4.238   -0.448 0.815  C4   NCW 5  
NCW O4   O4   O 0 1 N N N -1.910 10.386 6.473  5.518   -1.059 0.989  O4   NCW 6  
NCW C3   C3   C 0 1 N N S -0.597 11.348 8.316  4.412   1.062  0.619  C3   NCW 7  
NCW O3   O3   O 0 1 N N N 0.591  11.839 7.695  4.899   1.645  1.830  O3   NCW 8  
NCW C2   C2   C 0 1 N N R -0.219 11.167 9.792  3.065   1.692  0.256  C2   NCW 9  
NCW O2   O2   O 0 1 N N N 0.016  12.453 10.404 3.258   3.064  -0.096 O2   NCW 10 
NCW C6   C6   C 0 1 N N N -3.174 10.124 9.059  4.228   -0.392 -1.672 C6   NCW 11 
NCW O1   O1   O 0 1 N N N -2.606 10.813 10.192 3.486   0.808  -1.945 O1   NCW 12 
NCW C1   C1   C 0 1 N N R -1.289 10.323 10.491 2.464   0.932  -0.944 C1   NCW 13 
NCW N2   N2   N 0 1 N N N -0.677 6.883  9.303  -0.140  -0.324 -0.311 N2   NCW 14 
NCW C8   C8   C 0 1 N N N 0.301  5.801  9.351  -1.425  -0.956 -0.002 C8   NCW 15 
NCW C9   C9   C 0 1 N N N -0.249 4.553  8.673  -2.554  0.054  -0.214 C9   NCW 16 
NCW C10  C10  C 0 1 N N N -0.899 4.897  7.331  -3.896  -0.606 0.109  C10  NCW 17 
NCW C11  C11  C 0 1 N N N -0.378 4.057  6.187  -5.025  0.405  -0.103 C11  NCW 18 
NCW C12  C12  C 0 1 N N N 1.157  4.211  6.156  -6.367  -0.255 0.220  C12  NCW 19 
NCW C13  C13  C 0 1 N N N 1.770  2.970  6.591  -7.496  0.755  0.008  C13  NCW 20 
NCW C14  C14  C 0 1 N N N 0.689  1.873  6.436  -8.838  0.095  0.331  C14  NCW 21 
NCW C15  C15  C 0 1 N N N 1.031  0.755  7.361  -9.968  1.106  0.119  C15  NCW 22 
NCW H2   H2   H 0 1 N N N -1.433 6.812  8.653  -0.111  0.601  -0.600 H2   NCW 23 
NCW H5   H5   H 0 1 N N N -2.436 8.342  8.013  3.556   -2.119 -0.448 H5   NCW 24 
NCW H1   H1   H 0 1 N N N -1.107 10.285 11.575 1.566   1.419  -1.325 H1   NCW 25 
NCW H4   H4   H 0 1 N N N -0.245 9.473  7.413  3.620   -0.637 1.692  H4   NCW 26 
NCW H6C1 1H6C H 0 0 N N N -3.504 10.839 8.291  5.267   -0.150 -1.452 H6C1 NCW 27 
NCW H6C2 2H6C H 0 0 N N N -4.063 9.540  9.340  4.171   -1.071 -2.523 H6C2 NCW 28 
NCW HA   HA   H 0 1 N N N -2.829 10.458 6.704  6.005   -0.739 1.760  HA   NCW 29 
NCW H3   H3   H 0 1 N N N -1.439 12.048 8.207  5.126   1.244  -0.184 H3   NCW 30 
NCW HB   HB   H 0 1 N N N 0.440  11.948 6.763  5.033   2.601  1.779  HB   NCW 31 
NCW HC   HC   H 0 1 N N N 0.727  10.614 9.891  2.389   1.626  1.109  HC   NCW 32 
NCW HD   HD   H 0 1 N N N 0.068  12.351 11.347 3.642   3.601  0.610  HD   NCW 33 
NCW H8C1 1H8C H 0 0 N N N 1.217  6.120  8.831  -1.576  -1.813 -0.659 H8C1 NCW 34 
NCW H8C2 2H8C H 0 0 N N N 0.521  5.567  10.403 -1.425  -1.290 1.036  H8C2 NCW 35 
NCW H9C1 1H9C H 0 0 N N N 0.577  3.848  8.499  -2.403  0.911  0.443  H9C1 NCW 36 
NCW H9C2 2H9C H 0 0 N N N -1.012 4.106  9.327  -2.553  0.387  -1.252 H9C2 NCW 37 
NCW H101 1H10 H 0 0 N N N -1.982 4.727  7.419  -4.047  -1.462 -0.548 H101 NCW 38 
NCW H102 2H10 H 0 0 N N N -0.657 5.946  7.107  -3.897  -0.939 1.147  H102 NCW 39 
NCW H111 1H11 H 0 0 N N N -0.649 3.002  6.339  -4.874  1.261  0.554  H111 NCW 40 
NCW H112 2H11 H 0 0 N N N -0.818 4.388  5.235  -5.024  0.738  -1.141 H112 NCW 41 
NCW H121 1H12 H 0 0 N N N 1.483  4.444  5.132  -6.518  -1.112 -0.437 H121 NCW 42 
NCW H122 2H12 H 0 0 N N N 1.460  5.028  6.828  -6.368  -0.589 1.258  H122 NCW 43 
NCW H131 1H13 H 0 0 N N N 2.649  2.736  5.972  -7.345  1.612  0.665  H131 NCW 44 
NCW H132 2H13 H 0 0 N N N 2.118  3.041  7.632  -7.496  1.089  -1.030 H132 NCW 45 
NCW H141 1H14 H 0 0 N N N -0.300 2.282  6.690  -8.989  -0.761 -0.326 H141 NCW 46 
NCW H142 2H14 H 0 0 N N N 0.658  1.512  5.397  -8.839  -0.238 1.369  H142 NCW 47 
NCW H151 1H15 H 0 0 N N N 1.115  -0.181 6.790  -9.817  1.962  0.776  H151 NCW 48 
NCW H152 2H15 H 0 0 N N N 1.989  0.969  7.857  -9.967  1.439  -0.919 H152 NCW 49 
NCW H153 3H15 H 0 0 N N N 0.241  0.652  8.119  -10.924 0.636  0.349  H153 NCW 50 
# 
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 
NCW S1  C7   DOUB N N 1  
NCW C7  N1   SING N N 2  
NCW C7  N2   SING N N 3  
NCW N1  C5   SING N N 4  
NCW N1  C1   SING N N 5  
NCW C5  C4   SING N N 6  
NCW C5  C6   SING N N 7  
NCW C4  O4   SING N N 8  
NCW C4  C3   SING N N 9  
NCW C3  O3   SING N N 10 
NCW C3  C2   SING N N 11 
NCW C2  O2   SING N N 12 
NCW C2  C1   SING N N 13 
NCW C6  O1   SING N N 14 
NCW O1  C1   SING N N 15 
NCW N2  C8   SING N N 16 
NCW C8  C9   SING N N 17 
NCW C9  C10  SING N N 18 
NCW C10 C11  SING N N 19 
NCW C11 C12  SING N N 20 
NCW C12 C13  SING N N 21 
NCW C13 C14  SING N N 22 
NCW C14 C15  SING N N 23 
NCW N2  H2   SING N N 24 
NCW C5  H5   SING N N 25 
NCW C1  H1   SING N N 26 
NCW C4  H4   SING N N 27 
NCW C6  H6C1 SING N N 28 
NCW C6  H6C2 SING N N 29 
NCW O4  HA   SING N N 30 
NCW C3  H3   SING N N 31 
NCW O3  HB   SING N N 32 
NCW C2  HC   SING N N 33 
NCW O2  HD   SING N N 34 
NCW C8  H8C1 SING N N 35 
NCW C8  H8C2 SING N N 36 
NCW C9  H9C1 SING N N 37 
NCW C9  H9C2 SING N N 38 
NCW C10 H101 SING N N 39 
NCW C10 H102 SING N N 40 
NCW C11 H111 SING N N 41 
NCW C11 H112 SING N N 42 
NCW C12 H121 SING N N 43 
NCW C12 H122 SING N N 44 
NCW C13 H131 SING N N 45 
NCW C13 H132 SING N N 46 
NCW C14 H141 SING N N 47 
NCW C14 H142 SING N N 48 
NCW C15 H151 SING N N 49 
NCW C15 H152 SING N N 50 
NCW C15 H153 SING N N 51 
# 
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 
NCW SMILES           ACDLabs              10.04 S=C(N2C1C(O)C(O)C(O)C2OC1)NCCCCCCCC                                                                                                                     
NCW InChI            InChI                1.02b InChI=1/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1/f/h16H 
NCW InChIKey         InChI                1.02b LFSNQOFOMJLHIW-LZGUCUSTDC                                                                                                                               
NCW SMILES_CANONICAL CACTVS               3.341 CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O                                                                                                
NCW SMILES           CACTVS               3.341 CCCCCCCCNC(=S)N1[CH]2CO[CH]1[CH](O)[CH](O)[CH]2O                                                                                                        
NCW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@@H]([C@H]([C@@H]2O)O)O                                                                                                
NCW SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCNC(=S)N1C2COC1C(C(C2O)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 
NCW "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide 
NCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide 
# 
