data_GDT
#

_chem_comp.id                                   GDT
_chem_comp.name                                 
;(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-ox
obutan-2-yl]dodeca-2,4-dienamide
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H44 N4 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Glidobactin A"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-11-20
_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                       520.661
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GDT
_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       3BDM
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
GDT  C1    C1    C  0  1  N  N  N  10.901  -164.383  32.505   -3.020   0.178  -0.593  C1    GDT   1  
GDT  C2    C2    C  0  1  N  N  N  12.218  -164.040  32.576   -4.080   0.727   0.041  C2    GDT   2  
GDT  C3    C3    C  0  1  N  N  N  13.186  -164.725  31.688   -5.400   0.708  -0.591  C3    GDT   3  
GDT  C4    C4    C  0  1  N  N  N  14.532  -164.504  31.620   -6.447   1.249   0.034  C4    GDT   4  
GDT  C5    C5    C  0  1  N  N  N  15.327  -165.285  30.603   -7.806   1.230  -0.616  C5    GDT   5  
GDT  C6    C6    C  0  1  N  N  N  16.715  -164.765  30.281   -8.816   0.578   0.331  C6    GDT   6  
GDT  O37   O37   O  0  1  N  N  N  10.171  -162.838  34.100   -1.558   0.707   1.134  O37   GDT   7  
GDT  C12   C12   C  0  1  N  N  N   9.837  -163.755  33.313   -1.701   0.197   0.038  C12   GDT   8  
GDT  N13   N13   N  0  1  N  N  N   8.516  -164.119  33.174   -0.643  -0.350  -0.594  N13   GDT   9  
GDT  C14   C14   C  0  1  N  N  S   7.435  -163.397  33.961    0.678  -0.331   0.039  C14   GDT  10  
GDT  C34   C34   C  0  1  N  N  R   5.949  -163.782  33.547    0.809  -1.528   0.982  C34   GDT  11  
GDT  C36   C36   C  0  1  N  N  N   5.729  -163.700  32.018   -0.285  -1.458   2.049  C36   GDT  12  
GDT  O35   O35   O  0  1  N  N  N   5.639  -165.106  34.045    0.671  -2.739   0.237  O35   GDT  13  
GDT  C15   C15   C  0  1  N  N  N   7.666  -163.515  35.485    1.744  -0.409  -1.023  C15   GDT  14  
GDT  O33   O33   O  0  1  N  N  N   8.091  -164.547  35.953    1.446  -0.699  -2.162  O33   GDT  15  
GDT  N16   N16   N  0  1  N  N  N   7.418  -162.459  36.206    3.030  -0.157  -0.707  N16   GDT  16  
GDT  C17   C17   C  0  1  N  N  S   7.641  -162.449  37.622    4.080  -0.337  -1.713  C17   GDT  17  
GDT  C31   C31   C  0  1  N  N  N   6.401  -162.820  38.423    5.193  -1.170  -1.136  C31   GDT  18  
GDT  O32   O32   O  0  1  N  N  N   5.281  -162.424  38.011    6.239  -1.284  -1.739  O32   GDT  19  
GDT  N30   N30   N  0  1  N  N  N   6.575  -163.464  39.644    5.028  -1.794   0.057  N30   GDT  20  
GDT  C28   C28   C  0  1  N  N  S   5.442  -163.695  40.544    6.250  -2.292   0.726  C28   GDT  21  
GDT  C29   C29   C  0  1  N  N  N   5.151  -165.214  40.666    7.258  -2.769  -0.322  C29   GDT  22  
GDT  C27   C27   C  0  1  N  N  N   5.809  -163.086  41.891    6.836  -1.143   1.518  C27   GDT  23  
GDT  C26   C26   C  0  1  N  N  N   6.154  -161.540  41.786    6.850   0.067   0.974  C26   GDT  24  
GDT  C24   C24   C  0  1  N  N  N   7.486  -161.215  42.433    7.380   1.232   1.697  C24   GDT  25  
GDT  O25   O25   O  0  1  N  N  N   7.819  -161.963  43.375    7.970   1.095   2.751  O25   GDT  26  
GDT  N23   N23   N  0  1  N  N  N   8.322  -160.200  42.075    7.195   2.467   1.158  N23   GDT  27  
GDT  C22   C22   C  0  1  N  N  N   8.120  -159.240  41.026    6.413   2.563  -0.090  C22   GDT  28  
GDT  C21   C21   C  0  1  N  N  N   9.075  -159.531  39.858    5.005   2.020   0.158  C21   GDT  29  
GDT  C19   C19   C  0  1  N  N  S   9.009  -160.956  39.318    4.181   2.097  -1.126  C19   GDT  30  
GDT  O20   O20   O  0  1  N  N  N  10.332  -161.299  38.938    2.802   1.890  -0.816  O20   GDT  31  
GDT  C18   C18   C  0  1  N  N  N   8.097  -161.018  38.083    4.644   1.029  -2.116  C18   GDT  32  
GDT  C7    C7    C  0  1  N  N  N  17.819  -165.766  30.749  -10.196   0.558  -0.329  C7    GDT  33  
GDT  C8    C8    C  0  1  N  N  N  19.288  -165.342  30.468  -11.205  -0.094   0.618  C8    GDT  34  
GDT  C9    C9    C  0  1  N  N  N  20.189  -166.495  31.037  -12.585  -0.113  -0.043  C9    GDT  35  
GDT  C10   C10   C  0  1  N  N  N  21.735  -166.211  30.781  -13.594  -0.765   0.905  C10   GDT  36  
GDT  C11   C11   C  0  1  N  N  N  22.552  -167.450  31.387  -14.974  -0.785   0.244  C11   GDT  37  
GDT  H1    H1    H  0  1  N  N  N  10.618  -165.163  31.814   -3.148  -0.278  -1.564  H1    GDT  38  
GDT  H2    H2    H  0  1  N  N  N  12.551  -163.281  33.269   -3.954   1.179   1.013  H2    GDT  39  
GDT  H3    H3    H  0  1  N  N  N  12.785  -165.478  31.025   -5.527   0.256  -1.564  H3    GDT  40  
GDT  H4    H4    H  0  1  N  N  N  15.013  -163.792  32.274   -6.320   1.701   1.007  H4    GDT  41  
GDT  H5    H5    H  0  1  N  N  N  15.446  -166.305  30.998   -8.119   2.251  -0.834  H5    GDT  42  
GDT  H5A   H5A   H  0  1  N  N  N  14.759  -165.209  29.664   -7.757   0.659  -1.543  H5A   GDT  43  
GDT  H6    H6    H  0  1  N  N  N  16.799  -164.626  29.193   -8.502  -0.443   0.549  H6    GDT  44  
GDT  H6A   H6A   H  0  1  N  N  N  16.861  -163.812  30.811   -8.865   1.149   1.258  H6A   GDT  45  
GDT  HN13  HN13  H  0  0  N  N  N   8.267  -164.862  32.552   -0.757  -0.756  -1.467  HN13  GDT  46  
GDT  H14   H14   H  0  1  N  N  N   7.534  -162.337  33.684    0.797   0.593   0.605  H14   GDT  47  
GDT  H34   H34   H  0  1  N  N  N   5.265  -163.050  34.001    1.787  -1.507   1.462  H34   GDT  48  
GDT  H36   H36   H  0  1  N  N  N   4.650  -163.681  31.803   -1.259  -1.604   1.582  H36   GDT  49  
GDT  H36A  H36A  H  0  0  N  N  N   6.197  -162.784  31.629   -0.118  -2.239   2.792  H36A  GDT  50  
GDT  H36B  H36B  H  0  0  N  N  N   6.183  -164.578  31.535   -0.257  -0.483   2.535  H36B  GDT  51  
GDT  HO35  HO35  H  0  0  N  N  N   5.571  -165.711  33.316    1.333  -2.851  -0.459  HO35  GDT  52  
GDT  HN16  HN16  H  0  0  N  N  N   7.064  -161.636  35.761    3.260   0.144   0.186  HN16  GDT  53  
GDT  H17   H17   H  0  1  N  N  N   8.418  -163.203  37.814    3.666  -0.836  -2.589  H17   GDT  54  
GDT  HN30  HN30  H  0  0  N  N  N   7.487  -163.774  39.911    4.150  -1.909   0.454  HN30  GDT  55  
GDT  H28   H28   H  0  1  N  N  N   4.525  -163.227  40.157    5.997  -3.114   1.396  H28   GDT  56  
GDT  H29   H29   H  0  1  N  N  N   5.082  -165.657  39.661    7.763  -1.907  -0.758  H29   GDT  57  
GDT  H29A  H29A  H  0  0  N  N  N   5.965  -165.699  41.225    7.993  -3.420   0.151  H29A  GDT  58  
GDT  H29B  H29B  H  0  0  N  N  N   4.200  -165.363  41.198    6.736  -3.319  -1.105  H29B  GDT  59  
GDT  H27   H27   H  0  1  N  N  N   5.832  -163.644  42.815    7.224  -1.316   2.505  H27   GDT  60  
GDT  H26   H26   H  0  1  N  N  N   5.517  -160.808  41.311    6.481   0.198  -0.037  H26   GDT  61  
GDT  HN23  HN23  H  0  0  N  N  N   9.169  -160.114  42.600    7.564   3.258   1.580  HN23  GDT  62  
GDT  H22   H22   H  0  1  N  N  N   7.081  -159.303  40.671    6.352   3.605  -0.402  H22   GDT  63  
GDT  H22A  H22A  H  0  0  N  N  N   8.321  -158.231  41.415    6.898   1.976  -0.869  H22A  GDT  64  
GDT  H21   H21   H  0  1  N  N  N   8.816  -158.848  39.035    5.070   0.982   0.484  H21   GDT  65  
GDT  H21A  H21A  H  0  0  N  N  N  10.095  -159.390  40.245    4.521   2.612   0.934  H21A  GDT  66  
GDT  H19   H19   H  0  1  N  N  N   8.605  -161.644  40.075    4.306   3.082  -1.576  H19   GDT  67  
GDT  HO20  HO20  H  0  0  N  N  N  10.381  -161.376  37.992    2.435   2.540  -0.201  HO20  GDT  68  
GDT  H18   H18   H  0  1  N  N  N   8.651  -160.567  37.246    5.733   0.984  -2.118  H18   GDT  69  
GDT  H18A  H18A  H  0  0  N  N  N   7.175  -160.491  38.369    4.292   1.285  -3.115  H18A  GDT  70  
GDT  H7    H7    H  0  1  N  N  N  17.714  -165.884  31.838  -10.509   1.579  -0.547  H7    GDT  71  
GDT  H7A   H7A   H  0  1  N  N  N  17.656  -166.686  30.168  -10.146  -0.012  -1.257  H7A   GDT  72  
GDT  H8    H8    H  0  1  N  N  N  19.455  -165.217  29.388  -10.892  -1.115   0.836  H8    GDT  73  
GDT  H8A   H8A   H  0  1  N  N  N  19.524  -164.378  30.942  -11.254   0.477   1.545  H8A   GDT  74  
GDT  H9    H9    H  0  1  N  N  N  20.019  -166.575  32.121  -12.898   0.908  -0.261  H9    GDT  75  
GDT  H9A   H9A   H  0  1  N  N  N  19.920  -167.429  30.523  -12.536  -0.684  -0.970  H9A   GDT  76  
GDT  H10   H10   H  0  1  N  N  N  21.931  -166.117  29.703  -13.281  -1.786   1.122  H10   GDT  77  
GDT  H10A  H10A  H  0  0  N  N  N  22.042  -165.270  31.261  -13.644  -0.194   1.832  H10A  GDT  78  
GDT  H11   H11   H  0  1  N  N  N  22.739  -168.189  30.594  -14.925  -1.355  -0.683  H11   GDT  79  
GDT  H11A  H11A  H  0  0  N  N  N  23.512  -167.094  31.790  -15.693  -1.249   0.919  H11A  GDT  80  
GDT  H11B  H11B  H  0  0  N  N  N  21.966  -167.917  32.192  -15.288   0.236   0.026  H11B  GDT  81  
#   #
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
GDT  C1   C2    DOUB  N  E   1  
GDT  C1   C12   SING  N  N   2  
GDT  C2   C3    SING  N  N   3  
GDT  C3   C4    DOUB  N  N   4  
GDT  C4   C5    SING  N  N   5  
GDT  C5   C6    SING  N  E   6  
GDT  C6   C7    SING  N  N   7  
GDT  O37  C12   DOUB  N  N   8  
GDT  C12  N13   SING  N  N   9  
GDT  N13  C14   SING  N  N  10  
GDT  C14  C34   SING  N  N  11  
GDT  C14  C15   SING  N  N  12  
GDT  C34  C36   SING  N  N  13  
GDT  C34  O35   SING  N  N  14  
GDT  C15  O33   DOUB  N  N  15  
GDT  C15  N16   SING  N  N  16  
GDT  N16  C17   SING  N  N  17  
GDT  C17  C31   SING  N  N  18  
GDT  C17  C18   SING  N  N  19  
GDT  C31  O32   DOUB  N  N  20  
GDT  C31  N30   SING  N  N  21  
GDT  N30  C28   SING  N  N  22  
GDT  C28  C29   SING  N  N  23  
GDT  C28  C27   SING  N  N  24  
GDT  C27  C26   DOUB  N  N  25  
GDT  C26  C24   SING  N  N  26  
GDT  C24  O25   DOUB  N  N  27  
GDT  C24  N23   SING  N  N  28  
GDT  N23  C22   SING  N  N  29  
GDT  C22  C21   SING  N  N  30  
GDT  C21  C19   SING  N  N  31  
GDT  C19  O20   SING  N  N  32  
GDT  C19  C18   SING  N  N  33  
GDT  C7   C8    SING  N  N  34  
GDT  C8   C9    SING  N  N  35  
GDT  C9   C10   SING  N  N  36  
GDT  C10  C11   SING  N  N  37  
GDT  C1   H1    SING  N  N  38  
GDT  C2   H2    SING  N  N  39  
GDT  C3   H3    SING  N  N  40  
GDT  C4   H4    SING  N  N  41  
GDT  C5   H5    SING  N  N  42  
GDT  C5   H5A   SING  N  N  43  
GDT  C6   H6    SING  N  N  44  
GDT  C6   H6A   SING  N  N  45  
GDT  N13  HN13  SING  N  N  46  
GDT  C14  H14   SING  N  E  47  
GDT  C34  H34   SING  N  N  48  
GDT  C36  H36   SING  N  N  49  
GDT  C36  H36A  SING  N  N  50  
GDT  C36  H36B  SING  N  N  51  
GDT  O35  HO35  SING  N  N  52  
GDT  N16  HN16  SING  N  N  53  
GDT  C17  H17   SING  N  N  54  
GDT  N30  HN30  SING  N  N  55  
GDT  C28  H28   SING  N  N  56  
GDT  C29  H29   SING  N  N  57  
GDT  C29  H29A  SING  N  N  58  
GDT  C29  H29B  SING  N  N  59  
GDT  C27  H27   SING  N  N  60  
GDT  C26  H26   SING  N  N  61  
GDT  N23  HN23  SING  N  N  62  
GDT  C22  H22   SING  N  N  63  
GDT  C22  H22A  SING  N  N  64  
GDT  C21  H21   SING  N  N  65  
GDT  C21  H21A  SING  N  N  66  
GDT  C19  H19   SING  N  N  67  
GDT  O20  HO20  SING  N  N  68  
GDT  C18  H18   SING  N  N  69  
GDT  C18  H18A  SING  N  N  70  
GDT  C7   H7    SING  N  N  71  
GDT  C7   H7A   SING  N  N  72  
GDT  C8   H8    SING  N  N  73  
GDT  C8   H8A   SING  N  N  74  
GDT  C9   H9    SING  N  N  75  
GDT  C9   H9A   SING  N  N  76  
GDT  C10  H10   SING  N  N  77  
GDT  C10  H10A  SING  N  N  78  
GDT  C11  H11   SING  N  N  79  
GDT  C11  H11A  SING  N  N  80  
GDT  C11  H11B  SING  N  N  81  
#   #
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
GDT  SMILES            ACDLabs               10.04  "O=C(\C=C\C=C\CCCCCCC)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC(O)C1)C)C(O)C"  
GDT  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O"  
GDT  SMILES            CACTVS                3.341  "CCCCCCCC=CC=CC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)C=C[CH](C)NC1=O"  
GDT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCC\C=C\C=C\C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@H](CCNC(=O)C=C[C@@H](NC1=O)C)O"  
GDT  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC1CC(CCNC(=O)C=CC(NC1=O)C)O"  
GDT  InChI             InChI                 1.03   "InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19-,20+,21-,22-,25-/m0/s1"  
GDT  InChIKey          InChI                 1.03   TYGJUQYJMIOZLZ-HXSKNMNHSA-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
GDT  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2E,4E)-N-[(1S,2R)-2-hydroxy-1-{[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]dodeca-2,4-dienamide"  
GDT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-butan-2-yl]dodeca-2,4-dienamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GDT  "Create component"   2007-11-20  PDBJ  
GDT  "Modify descriptor"  2011-06-04  RCSB  
GDT  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GDT
_pdbx_chem_comp_synonyms.name        "Glidobactin A"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
