data_CWH
#

_chem_comp.id                                   CWH
_chem_comp.name                                 
;[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth
yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H49 N O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        LC-KA05
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-12-11
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       515.680
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CWH
_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       6F7L
_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
CWH  CBG  C1   C  0  1  N  N  N  23.482   90.995   5.003   -8.462   2.389  -0.363  CBG  CWH   1  
CWH  CAZ  C2   C  0  1  N  N  R  22.120   90.771   4.254   -8.269   1.247   0.637  CAZ  CWH   2  
CWH  CBA  C3   C  0  1  N  N  N  21.249   90.003   5.066   -9.497   0.360   0.644  CBA  CWH   3  
CWH  OBD  O1   O  0  1  N  N  N  21.725   89.303   5.945  -10.520   0.703   0.101  OBD  CWH   4  
CWH  CBB  C4   C  0  1  N  N  R  19.836   90.208   4.975   -9.396  -0.973   1.356  CBB  CWH   5  
CWH  CBE  C5   C  0  1  N  N  N  18.949   89.127   5.576   -9.339  -0.747   2.869  CBE  CWH   6  
CWH  CBC  C6   C  0  1  N  N  S  19.522   90.544   3.455   -8.112  -1.668   0.887  CBC  CWH   7  
CWH  OBF  O2   O  0  1  N  N  N  18.123   90.675   3.131   -8.241  -2.030  -0.489  OBF  CWH   8  
CWH  OBH  O3   O  0  1  N  N  N  20.194   91.805   3.125   -7.008  -0.774   1.045  OBH  CWH   9  
CWH  CAY  C7   C  0  1  N  N  R  21.392   92.115   3.911   -7.066   0.391   0.220  CAY  CWH  10  
CWH  CAV  C8   C  0  1  N  N  N  22.204   93.175   3.156   -5.780   1.202   0.389  CAV  CWH  11  
CWH  CAU  C9   C  0  1  N  N  S  21.469   94.601   3.168   -4.588   0.374  -0.097  CAU  CWH  12  
CWH  OAW  O4   O  0  1  N  N  N  20.842   94.843   1.871   -4.725   0.117  -1.520  OAW  CWH  13  
CWH  CAX  C10  C  0  1  N  N  N  21.310   95.743   0.875   -4.819  -1.166  -1.901  CAX  CWH  14  
CWH  OBI  O5   O  0  1  N  N  N  20.571   96.454   0.141   -4.700  -2.049  -1.085  OBI  CWH  15  
CWH  CBJ  C11  C  0  1  N  N  N  22.844   95.770   0.631   -5.073  -1.506  -3.347  CBJ  CWH  16  
CWH  CAT  C12  C  0  1  N  N  N  20.445   94.697   4.326   -3.292   1.146   0.160  CAT  CWH  17  
CWH  CAS  C13  C  0  1  N  N  N  20.085   96.113   4.812   -2.094   0.269  -0.210  CAS  CWH  18  
CWH  CAQ  C14  C  0  1  N  N  R  18.555   96.212   4.683   -0.799   1.041   0.047  CAQ  CWH  19  
CWH  CAR  C15  C  0  1  N  N  N  18.197   96.246   3.243   -0.726   2.244  -0.896  CAR  CWH  20  
CWH  CAP  C16  C  0  1  N  N  N  17.969   97.413   5.325    0.400   0.123  -0.204  CAP  CWH  21  
CWH  CAO  C17  C  0  1  N  N  N  16.508   97.129   5.638    1.690   0.855   0.172  CAO  CWH  22  
CWH  CAM  C18  C  0  1  N  N  S  15.419   97.883   4.800    2.888  -0.062  -0.079  CAM  CWH  23  
CWH  OAN  O6   O  0  1  N  N  N  15.899   98.549   3.623    2.821  -1.186   0.802  OAN  CWH  24  
CWH  CAL  C19  C  0  1  N  N  N  14.661   98.916   5.624    4.184   0.710   0.178  CAL  CWH  25  
CWH  CAK  C20  C  0  1  N  N  N  13.568   98.199   6.392    5.382  -0.167  -0.192  CAK  CWH  26  
CWH  CAI  C21  C  0  1  N  N  S  12.330   99.145   6.611    6.678   0.605   0.065  CAI  CWH  27  
CWH  CAJ  C22  C  0  1  N  N  N  12.637  100.430   7.446    6.750   1.808  -0.878  CAJ  CWH  28  
CWH  CAH  C23  C  0  1  N  N  N  11.179   98.196   6.996    7.876  -0.312  -0.186  CAH  CWH  29  
CWH  CAG  C24  C  0  1  N  N  N   9.997   98.605   7.886    9.166   0.419   0.190  CAG  CWH  30  
CWH  NAF  N1   N  0  1  N  N  N   9.681   99.993   8.149   10.314  -0.459  -0.050  NAF  CWH  31  
CWH  CAD  C25  C  0  1  N  N  N   8.570  100.263   8.922   11.562  -0.023   0.211  CAD  CWH  32  
CWH  OAE  O7   O  0  1  N  N  N   7.822   99.346   9.332   11.736   1.096   0.645  OAE  CWH  33  
CWH  CAB  C26  C  0  1  N  N  S   8.273  101.807   9.246   12.743  -0.927  -0.036  CAB  CWH  34  
CWH  CAC  C27  C  0  1  N  N  N   7.228  102.317   8.272   12.670  -2.130   0.907  CAC  CWH  35  
CWH  OAA  O8   O  0  1  N  N  N   9.406  102.673   9.144   13.953  -0.206   0.204  OAA  CWH  36  
CWH  H1   H1   H  0  1  N  N  N  23.947   90.022   5.218   -9.331   2.980  -0.076  H1   CWH  37  
CWH  H2   H2   H  0  1  N  N  N  24.155   91.591   4.369   -7.576   3.024  -0.365  H2   CWH  38  
CWH  H3   H3   H  0  1  N  N  N  23.298   91.529   5.947   -8.615   1.977  -1.360  H3   CWH  39  
CWH  H4   H4   H  0  1  N  N  N  22.328   90.242   3.312   -8.103   1.654   1.634  H4   CWH  40  
CWH  H5   H5   H  0  1  N  N  N  19.608   91.130   5.529  -10.260  -1.589   1.109  H5   CWH  41  
CWH  H6   H6   H  0  1  N  N  N  19.234   88.959   6.625  -10.243  -0.232   3.194  H6   CWH  42  
CWH  H7   H7   H  0  1  N  N  N  17.898   89.447   5.529   -9.266  -1.709   3.377  H7   CWH  43  
CWH  H8   H8   H  0  1  N  N  N  19.074   88.193   5.008   -8.467  -0.140   3.112  H8   CWH  44  
CWH  H9   H9   H  0  1  N  N  N  19.959   89.740   2.845   -7.943  -2.563   1.485  H9   CWH  45  
CWH  H10  H10  H  0  1  N  N  N  17.672   89.865   3.339   -7.471  -2.494  -0.847  H10  CWH  46  
CWH  H11  H11  H  0  1  N  N  N  21.073   92.562   4.864   -7.175   0.093  -0.823  H11  CWH  47  
CWH  H12  H12  H  0  1  N  N  N  22.334   92.849   2.113   -5.848   2.118  -0.197  H12  CWH  48  
CWH  H13  H13  H  0  1  N  N  N  23.189   93.277   3.634   -5.643   1.452   1.441  H13  CWH  49  
CWH  H14  H14  H  0  1  N  N  N  22.243   95.364   3.338   -4.560  -0.573   0.442  H14  CWH  50  
CWH  H15  H15  H  0  1  N  N  N  23.071   96.451  -0.202   -5.151  -0.587  -3.928  H15  CWH  51  
CWH  H16  H16  H  0  1  N  N  N  23.354   96.120   1.541   -4.249  -2.109  -3.729  H16  CWH  52  
CWH  H17  H17  H  0  1  N  N  N  23.193   94.757   0.382   -6.003  -2.068  -3.430  H17  CWH  53  
CWH  H18  H18  H  0  1  N  N  N  19.516   94.213   3.991   -3.282   2.050  -0.448  H18  CWH  54  
CWH  H19  H19  H  0  1  N  N  N  20.858   94.145   5.183   -3.233   1.416   1.214  H19  CWH  55  
CWH  H20  H20  H  0  1  N  N  N  20.393   96.250   5.859   -2.105  -0.636   0.398  H20  CWH  56  
CWH  H21  H21  H  0  1  N  N  N  20.574   96.872   4.183   -2.153  -0.001  -1.265  H21  CWH  57  
CWH  H22  H22  H  0  1  N  N  N  18.113   95.313   5.138   -0.781   1.388   1.080  H22  CWH  58  
CWH  H23  H23  H  0  1  N  N  N  17.104   96.317   3.138   -1.580   2.897  -0.717  H23  CWH  59  
CWH  H24  H24  H  0  1  N  N  N  18.668   97.119   2.769    0.197   2.794  -0.713  H24  CWH  60  
CWH  H25  H25  H  0  1  N  N  N  18.553   95.327   2.755   -0.744   1.897  -1.929  H25  CWH  61  
CWH  H26  H26  H  0  1  N  N  N  18.511   97.638   6.256    0.302  -0.776   0.403  H26  CWH  62  
CWH  H27  H27  H  0  1  N  N  N  18.042   98.272   4.642    0.433  -0.152  -1.258  H27  CWH  63  
CWH  H28  H28  H  0  1  N  N  N  16.344   97.385   6.695    1.788   1.755  -0.436  H28  CWH  64  
CWH  H29  H29  H  0  1  N  N  N  16.345   96.051   5.492    1.658   1.131   1.226  H29  CWH  65  
CWH  H30  H30  H  0  1  N  N  N  14.687   97.124   4.486    2.871  -0.409  -1.112  H30  CWH  66  
CWH  H31  H31  H  0  1  N  N  N  16.379   97.932   3.083    2.832  -0.951   1.740  H31  CWH  67  
CWH  H32  H32  H  0  1  N  N  N  15.348   99.409   6.327    4.195   1.615  -0.430  H32  CWH  68  
CWH  H33  H33  H  0  1  N  N  N  14.215   99.670   4.958    4.243   0.980   1.232  H33  CWH  69  
CWH  H34  H34  H  0  1  N  N  N  13.249   97.313   5.824    5.372  -1.072   0.416  H34  CWH  70  
CWH  H35  H35  H  0  1  N  N  N  13.960   97.885   7.371    5.323  -0.437  -1.247  H35  CWH  71  
CWH  H36  H36  H  0  1  N  N  N  12.076   99.513   5.606    6.696   0.952   1.098  H36  CWH  72  
CWH  H37  H37  H  0  1  N  N  N  11.720  101.029   7.549    6.733   1.461  -1.911  H37  CWH  73  
CWH  H38  H38  H  0  1  N  N  N  13.000  100.141   8.443    5.897   2.461  -0.699  H38  CWH  74  
CWH  H39  H39  H  0  1  N  N  N  13.408  101.025   6.934    7.673   2.358  -0.695  H39  CWH  75  
CWH  H40  H40  H  0  1  N  N  N  10.737   97.861   6.046    7.779  -1.212   0.422  H40  CWH  76  
CWH  H41  H41  H  0  1  N  N  N  11.652   97.341   7.501    7.909  -0.588  -1.240  H41  CWH  77  
CWH  H42  H42  H  0  1  N  N  N   9.099   98.166   7.427    9.264   1.319  -0.418  H42  CWH  78  
CWH  H43  H43  H  0  1  N  N  N   7.857  101.857  10.263   12.725  -1.274  -1.069  H43  CWH  79  
CWH  H44  H44  H  0  1  N  N  N   7.015  103.375   8.483   12.688  -1.783   1.940  H44  CWH  80  
CWH  H45  H45  H  0  1  N  N  N   7.606  102.217   7.244   11.747  -2.680   0.724  H45  CWH  81  
CWH  H46  H46  H  0  1  N  N  N   6.306  101.728   8.383   13.524  -2.783   0.728  H46  CWH  82  
CWH  H47  H47  H  0  1  N  N  N  10.083  102.381   9.743   14.755  -0.727   0.064  H47  CWH  83  
CWH  H48  H48  H  0  1  N  N  N  10.173   98.138   8.866    9.134   0.695   1.244  H48  CWH  84  
CWH  H49  H49  H  0  1  N  N  N  10.248  100.731   7.783   10.175  -1.354  -0.397  H49  CWH  85  
#   #
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
CWH  OBI  CAX  DOUB  N  N   1  
CWH  CBJ  CAX  SING  N  N   2  
CWH  CAX  OAW  SING  N  N   3  
CWH  OAW  CAU  SING  N  N   4  
CWH  OBH  CBC  SING  N  N   5  
CWH  OBH  CAY  SING  N  N   6  
CWH  OBF  CBC  SING  N  N   7  
CWH  CAV  CAU  SING  N  N   8  
CWH  CAV  CAY  SING  N  N   9  
CWH  CAU  CAT  SING  N  N  10  
CWH  CAR  CAQ  SING  N  N  11  
CWH  CBC  CBB  SING  N  N  12  
CWH  OAN  CAM  SING  N  N  13  
CWH  CAY  CAZ  SING  N  N  14  
CWH  CAZ  CBG  SING  N  N  15  
CWH  CAZ  CBA  SING  N  N  16  
CWH  CAT  CAS  SING  N  N  17  
CWH  CAQ  CAS  SING  N  N  18  
CWH  CAQ  CAP  SING  N  N  19  
CWH  CAM  CAL  SING  N  N  20  
CWH  CAM  CAO  SING  N  N  21  
CWH  CBB  CBA  SING  N  N  22  
CWH  CBB  CBE  SING  N  N  23  
CWH  CBA  OBD  DOUB  N  N  24  
CWH  CAP  CAO  SING  N  N  25  
CWH  CAL  CAK  SING  N  N  26  
CWH  CAK  CAI  SING  N  N  27  
CWH  CAI  CAH  SING  N  N  28  
CWH  CAI  CAJ  SING  N  N  29  
CWH  CAH  CAG  SING  N  N  30  
CWH  CAG  NAF  SING  N  N  31  
CWH  NAF  CAD  SING  N  N  32  
CWH  CAC  CAB  SING  N  N  33  
CWH  CAD  CAB  SING  N  N  34  
CWH  CAD  OAE  DOUB  N  N  35  
CWH  OAA  CAB  SING  N  N  36  
CWH  CBG  H1   SING  N  N  37  
CWH  CBG  H2   SING  N  N  38  
CWH  CBG  H3   SING  N  N  39  
CWH  CAZ  H4   SING  N  N  40  
CWH  CBB  H5   SING  N  N  41  
CWH  CBE  H6   SING  N  N  42  
CWH  CBE  H7   SING  N  N  43  
CWH  CBE  H8   SING  N  N  44  
CWH  CBC  H9   SING  N  N  45  
CWH  OBF  H10  SING  N  N  46  
CWH  CAY  H11  SING  N  N  47  
CWH  CAV  H12  SING  N  N  48  
CWH  CAV  H13  SING  N  N  49  
CWH  CAU  H14  SING  N  N  50  
CWH  CBJ  H15  SING  N  N  51  
CWH  CBJ  H16  SING  N  N  52  
CWH  CBJ  H17  SING  N  N  53  
CWH  CAT  H18  SING  N  N  54  
CWH  CAT  H19  SING  N  N  55  
CWH  CAS  H20  SING  N  N  56  
CWH  CAS  H21  SING  N  N  57  
CWH  CAQ  H22  SING  N  N  58  
CWH  CAR  H23  SING  N  N  59  
CWH  CAR  H24  SING  N  N  60  
CWH  CAR  H25  SING  N  N  61  
CWH  CAP  H26  SING  N  N  62  
CWH  CAP  H27  SING  N  N  63  
CWH  CAO  H28  SING  N  N  64  
CWH  CAO  H29  SING  N  N  65  
CWH  CAM  H30  SING  N  N  66  
CWH  OAN  H31  SING  N  N  67  
CWH  CAL  H32  SING  N  N  68  
CWH  CAL  H33  SING  N  N  69  
CWH  CAK  H34  SING  N  N  70  
CWH  CAK  H35  SING  N  N  71  
CWH  CAI  H36  SING  N  N  72  
CWH  CAJ  H37  SING  N  N  73  
CWH  CAJ  H38  SING  N  N  74  
CWH  CAJ  H39  SING  N  N  75  
CWH  CAH  H40  SING  N  N  76  
CWH  CAH  H41  SING  N  N  77  
CWH  CAG  H42  SING  N  N  78  
CWH  CAB  H43  SING  N  N  79  
CWH  CAC  H44  SING  N  N  80  
CWH  CAC  H45  SING  N  N  81  
CWH  CAC  H46  SING  N  N  82  
CWH  OAA  H47  SING  N  N  83  
CWH  CAG  H48  SING  N  N  84  
CWH  NAF  H49  SING  N  N  85  
#   #
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
CWH  InChI             InChI                 1.03   "InChI=1S/C27H49NO8/c1-16(7-10-22(31)11-8-17(2)13-14-28-26(33)20(5)29)9-12-23(35-21(6)30)15-24-18(3)25(32)19(4)27(34)36-24/h16-20,22-24,27,29,31,34H,7-15H2,1-6H3,(H,28,33)/t16-,17+,18-,19+,20+,22+,23+,24-,27+/m1/s1"  
CWH  InChIKey          InChI                 1.03   OEJUFLVQZDMQAY-BVGDNXMFSA-N  
CWH  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O)CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@@H](C)C(=O)[C@@H]1C)OC(C)=O"  
CWH  SMILES            CACTVS                3.385  "C[CH](CCNC(=O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[CH]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O"  
CWH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C@H](CC[C@H](C)CC[C@@H](CC[C@H](C)CCNC(=O)[C@H](C)O)O)OC(=O)C"  
CWH  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1C(OC(C(C1=O)C)O)CC(CCC(C)CCC(CCC(C)CCNC(=O)C(C)O)O)OC(=O)C"  
#
_pdbx_chem_comp_identifier.comp_id          CWH
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimethyl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CWH  "Create component"  2017-12-11  EBI   
CWH  "Initial release"   2018-09-19  RCSB  
CWH  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CWH
_pdbx_chem_comp_synonyms.name        LC-KA05
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
