data_KDE
#

_chem_comp.id                                   KDE
_chem_comp.name                                 "prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C11 H18 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL; prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid;
prop-2-en-1-yl 3-deoxy-L-gulo-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-gulo-oct-2-ulosidonic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-01-18
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       278.256
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KDE
_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       2R2E
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  KDE  "ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL"  PDB  ?  
2  KDE  "prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid"     PDB  ?  
3  KDE  "prop-2-en-1-yl 3-deoxy-L-gulo-oct-2-ulosidonic acid"          PDB  ?  
4  KDE  "prop-2-en-1-yl 3-deoxy-gulo-oct-2-ulosidonic acid"            PDB  ?  
#   #
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
KDE  O1A   O1A   O  0  1  N  N  N  5.869   0.780  -0.460  -2.936  -0.011   1.683  O1A   KDE   1  
KDE  C1    C1    C  0  1  N  N  N  4.776   0.107  -0.637  -1.897   0.601   1.613  C1    KDE   2  
KDE  O1B   O1B   O  0  1  N  N  N  4.675  -1.247  -0.708  -1.462   1.308   2.669  O1B   KDE   3  
KDE  C2    C2    C  0  1  N  N  R  3.398   0.834  -0.775  -1.085   0.567   0.344  C2    KDE   4  
KDE  O2    O2    O  0  1  N  N  N  2.392   0.486  -1.890  -1.776  -0.202  -0.643  O2    KDE   5  
KDE  C9    C9    C  0  1  N  N  N  3.053   0.290  -3.339  -1.893  -1.589  -0.322  C9    KDE   6  
KDE  C10   C10   C  0  1  N  N  N  2.892  -0.885  -4.132  -2.515  -2.322  -1.483  C10   KDE   7  
KDE  C11   C11   C  0  1  N  N  N  3.544  -0.804  -5.345  -2.009  -3.462  -1.885  C11   KDE   8  
KDE  C3    C3    C  0  1  N  N  N  2.647   0.461   0.457  -0.881   1.994  -0.171  C3    KDE   9  
KDE  C4    C4    C  0  1  N  N  R  1.688   1.645   0.736  -0.005   1.955  -1.427  C4    KDE  10  
KDE  O4    O4    O  0  1  N  N  N  0.926   1.313   1.967   0.251   3.288  -1.872  O4    KDE  11  
KDE  C5    C5    C  0  1  N  N  R  2.217   3.092   0.682   1.320   1.263  -1.091  C5    KDE  12  
KDE  O5    O5    O  0  1  N  N  N  3.173   3.622   1.749   2.022   2.027  -0.108  O5    KDE  13  
KDE  C6    C6    C  0  1  N  N  R  2.723   3.337  -0.809   1.031  -0.136  -0.541  C6    KDE  14  
KDE  O6    O6    O  0  1  N  N  N  3.732   2.146  -0.971   0.187  -0.030   0.608  O6    KDE  15  
KDE  C7    C7    C  0  1  N  N  S  3.368   4.747  -1.273   2.346  -0.811  -0.147  C7    KDE  16  
KDE  O7    O7    O  0  1  N  N  N  4.312   4.640  -2.411   3.055   0.026   0.769  O7    KDE  17  
KDE  C8    C8    C  0  1  N  N  N  2.765   6.225  -1.320   2.049  -2.157   0.517  C8    KDE  18  
KDE  O8    O8    O  0  1  N  N  N  1.417   5.804  -1.275   3.277  -2.839   0.780  O8    KDE  19  
KDE  H9    H9    H  0  1  N  N  N  2.640   1.105  -3.952  -0.904  -2.000  -0.122  H9    KDE  20  
KDE  H9A   H9A   H  0  1  N  N  N  4.123   0.243  -3.089  -2.521  -1.707   0.560  H9A   KDE  21  
KDE  H10   H10   H  0  1  N  N  N  2.321  -1.746  -3.816  -3.378  -1.908  -1.983  H10   KDE  22  
KDE  H11   H11   H  0  1  N  N  N  3.369  -1.729  -5.873  -1.146  -3.876  -1.386  H11   KDE  23  
KDE  H11A  H11A  H  0  0  N  N  N  4.125   0.034  -5.702  -2.455  -3.987  -2.717  H11A  KDE  24  
KDE  H3    H3    H  0  1  N  N  N  2.082  -0.470   0.303  -1.848   2.435  -0.414  H3    KDE  25  
KDE  H3A   H3A   H  0  1  N  N  N  3.324   0.280   1.305  -0.390   2.591   0.597  H3A   KDE  26  
KDE  H4    H4    H  0  1  N  N  N  1.040   1.716  -0.150  -0.519   1.401  -2.212  H4    KDE  27  
KDE  HO4   HO4   H  0  1  N  N  N  1.525   1.242   2.701  -0.546   3.788  -2.096  HO4   KDE  28  
KDE  H5    H5    H  0  1  N  N  N  1.360   3.718   0.971   1.927   1.183  -1.992  H5    KDE  29  
KDE  HO5   HO5   H  0  1  N  N  N  4.038   3.732   1.373   2.234   2.928  -0.389  HO5   KDE  30  
KDE  H6    H6    H  0  1  N  N  N  1.846   3.387  -1.471   0.531  -0.731  -1.305  H6    KDE  31  
KDE  H7    H7    H  0  1  N  N  N  3.658   4.784  -0.212   2.953  -0.971  -1.038  H7    KDE  32  
KDE  HO7   HO7   H  0  1  N  N  N  3.825   4.617  -3.226   2.573   0.211   1.587  HO7   KDE  33  
KDE  H8    H8    H  0  1  N  N  N  3.072   6.873  -0.486   1.519  -1.990   1.455  H8    KDE  34  
KDE  H8A   H8A   H  0  1  N  N  N  3.068   6.872  -2.156   1.433  -2.762  -0.147  H8A   KDE  35  
KDE  HO8   HO8   H  0  1  N  N  N  1.144   5.710  -0.370   3.165  -3.702   1.202  HO8   KDE  36  
KDE  H18   H18   H  0  1  N  N  N  5.536  -1.635  -0.607  -2.015   1.296   3.462  H18   KDE  37  
#   #
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
KDE  O1A  C1    DOUB  N  N   1  
KDE  C1   O1B   SING  N  N   2  
KDE  C1   C2    SING  N  N   3  
KDE  C2   O2    SING  N  N   4  
KDE  C2   C3    SING  N  N   5  
KDE  C2   O6    SING  N  N   6  
KDE  O2   C9    SING  N  N   7  
KDE  C9   C10   SING  N  N   8  
KDE  C9   H9    SING  N  N   9  
KDE  C9   H9A   SING  N  N  10  
KDE  C10  C11   DOUB  N  N  11  
KDE  C10  H10   SING  N  N  12  
KDE  C11  H11   SING  N  N  13  
KDE  C11  H11A  SING  N  N  14  
KDE  C3   C4    SING  N  N  15  
KDE  C3   H3    SING  N  N  16  
KDE  C3   H3A   SING  N  N  17  
KDE  C4   O4    SING  N  N  18  
KDE  C4   C5    SING  N  N  19  
KDE  C4   H4    SING  N  N  20  
KDE  O4   HO4   SING  N  N  21  
KDE  C5   O5    SING  N  N  22  
KDE  C5   C6    SING  N  N  23  
KDE  C5   H5    SING  N  N  24  
KDE  O5   HO5   SING  N  N  25  
KDE  C6   O6    SING  N  N  26  
KDE  C6   C7    SING  N  N  27  
KDE  C6   H6    SING  N  N  28  
KDE  C7   O7    SING  N  N  29  
KDE  C7   C8    SING  N  N  30  
KDE  C7   H7    SING  N  N  31  
KDE  O7   HO7   SING  N  N  32  
KDE  C8   O8    SING  N  N  33  
KDE  C8   H8    SING  N  N  34  
KDE  C8   H8A   SING  N  N  35  
KDE  O8   HO8   SING  N  N  36  
KDE  O1B  H18   SING  N  N  37  
#   #
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
KDE  SMILES            ACDLabs               10.04  "O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1"  
KDE  SMILES_CANONICAL  CACTVS                3.341  "OC[C@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O"  
KDE  SMILES            CACTVS                3.341  "OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O"  
KDE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)O)O)O)C(=O)O"  
KDE  SMILES            "OpenEye OEToolkits"  1.5.0  "C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O"  
KDE  InChI             InChI                 1.03   "InChI=1S/C11H18O8/c1-2-3-18-11(10(16)17)4-6(13)8(15)9(19-11)7(14)5-12/h2,6-9,12-15H,1,3-5H2,(H,16,17)/t6-,7+,8-,9-,11-/m1/s1"  
KDE  InChIKey          InChI                 1.03   LEEKAQBTVJRLOA-WNPHYYBUSA-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
KDE  "SYSTEMATIC NAME"  ACDLabs               10.04  "prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid"  
KDE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
KDE  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
KDE  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
KDE  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
KDE  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  ketose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KDE  "Create component"      2008-01-18  RCSB  
KDE  "Modify descriptor"     2011-06-04  RCSB  
KDE  "Other modification"    2020-07-03  RCSB  
KDE  "Modify synonyms"       2020-07-17  RCSB  
KDE  "Modify internal type"  2020-07-17  RCSB  
KDE  "Modify linking type"   2020-07-17  RCSB  
##
