data_6KU
#

_chem_comp.id                                   6KU
_chem_comp.name                                 "heptyl 4-deoxy-4-deoxy-alpha-D-mannopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C13 H26 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;4-Deoxy-Heptylmannoside; heptyl 4-deoxy-4-deoxy-alpha-D-mannoside; heptyl 4-deoxy-4-deoxy-D-mannoside; heptyl
4-deoxy-4-deoxy-mannoside
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-05-27
_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                       262.343
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6KU
_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       5L4X
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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  6KU  4-Deoxy-Heptylmannoside                     PDB  ?  
2  6KU  "heptyl 4-deoxy-4-deoxy-alpha-D-mannoside"  PDB  ?  
3  6KU  "heptyl 4-deoxy-4-deoxy-D-mannoside"        PDB  ?  
4  6KU  "heptyl 4-deoxy-4-deoxy-mannoside"          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
6KU  C4   C4   C  0  1  N  N  N  -20.706  -6.830  -11.005  -3.497  -0.498   1.000  C4   6KU   1  
6KU  C5   C5   C  0  1  N  N  S  -21.000  -5.683  -11.965  -2.298  -1.228   0.388  C5   6KU   2  
6KU  C6   C6   C  0  1  N  N  N  -22.202  -4.881  -11.462  -2.586  -2.730   0.340  C6   6KU   3  
6KU  C3   C3   C  0  1  N  N  S  -19.523  -7.599  -11.538  -3.228   1.010   0.991  C3   6KU   4  
6KU  CAR  CAR  C  0  1  N  N  N  -21.952  -4.523  -21.831   8.018  -0.238   0.112  CAR  6KU   5  
6KU  CAQ  CAQ  C  0  1  N  N  N  -21.530  -5.488  -20.723   6.729   0.322   0.717  CAQ  6KU   6  
6KU  CAP  CAP  C  0  1  N  N  N  -20.941  -4.686  -19.559   5.547  -0.025  -0.191  CAP  6KU   7  
6KU  CAO  CAO  C  0  1  N  N  N  -20.552  -5.649  -18.428   4.258   0.534   0.414  CAO  6KU   8  
6KU  CAN  CAN  C  0  1  N  N  N  -20.035  -4.855  -17.220   3.076   0.187  -0.493  CAN  6KU   9  
6KU  CAM  CAM  C  0  1  N  N  N  -19.682  -5.841  -16.111   1.787   0.747   0.112  CAM  6KU  10  
6KU  CAL  CAL  C  0  1  N  N  N  -19.238  -5.089  -14.844   0.605   0.400  -0.796  CAL  6KU  11  
6KU  O1   O1   O  0  1  N  N  N  -18.945  -6.070  -13.850  -0.599   0.922  -0.231  O1   6KU  12  
6KU  C1   C1   C  0  1  N  N  S  -18.687  -5.504  -12.558  -1.770   0.652  -1.005  C1   6KU  13  
6KU  O5   O5   O  0  1  N  N  N  -19.854  -4.798  -12.074  -2.074  -0.743  -0.937  O5   6KU  14  
6KU  O6   O6   O  0  1  N  N  N  -21.899  -4.292  -10.177  -1.424  -3.422  -0.123  O6   6KU  15  
6KU  O3   O3   O  0  1  N  N  N  -19.202  -8.685  -10.674  -4.372   1.703   1.494  O3   6KU  16  
6KU  C2   C2   C  0  1  N  N  S  -18.350  -6.630  -11.614  -2.948   1.459  -0.447  C2   6KU  17  
6KU  O2   O2   O  0  1  N  N  N  -18.079  -6.119  -10.303  -4.107   1.230  -1.251  O2   6KU  18  
6KU  H4   H41  H  0  1  N  N  N  -20.471  -6.430  -10.008  -4.391  -0.712   0.415  H4   6KU  19  
6KU  H42  H42  H  0  1  N  N  N  -21.581  -7.493  -10.938  -3.643  -0.836   2.026  H42  6KU  20  
6KU  H5   H5   H  0  1  N  N  N  -21.243  -6.101  -12.953  -1.413  -1.046   0.997  H5   6KU  21  
6KU  H61  H62  H  0  1  N  N  N  -22.435  -4.083  -12.183  -2.845  -3.082   1.338  H61  6KU  22  
6KU  H62  H61  H  0  1  N  N  N  -23.070  -5.549  -11.361  -3.416  -2.919  -0.340  H62  6KU  23  
6KU  H3   H31  H  0  1  N  N  N  -19.753  -7.966  -12.549  -2.363   1.230   1.618  H3   6KU  24  
6KU  HAR  HAR  H  0  1  N  N  N  -22.376  -5.092  -22.671   8.176   0.199  -0.874  HAR  6KU  25  
6KU  HAS  HAS  H  0  1  N  N  N  -22.708  -3.826  -21.441   8.860   0.010   0.758  HAS  6KU  26  
6KU  HAT  HAT  H  0  1  N  N  N  -21.075  -3.957  -22.178   7.936  -1.321   0.020  HAT  6KU  27  
6KU  HAQ  HAQ  H  0  1  N  N  N  -22.406  -6.054  -20.374   6.570  -0.115   1.702  HAQ  6KU  28  
6KU  HAU  HAU  H  0  1  N  N  N  -20.773  -6.186  -21.110   6.811   1.405   0.808  HAU  6KU  29  
6KU  HAV  HAV  H  0  1  N  N  N  -20.049  -4.141  -19.902   5.705   0.412  -1.177  HAV  6KU  30  
6KU  HAP  HAP  H  0  1  N  N  N  -21.689  -3.969  -19.190   5.465  -1.108  -0.282  HAP  6KU  31  
6KU  HAO  HAO  H  0  1  N  N  N  -21.433  -6.235  -18.129   4.100   0.097   1.400  HAO  6KU  32  
6KU  HAW  HAW  H  0  1  N  N  N  -19.763  -6.328  -18.783   4.340   1.617   0.506  HAW  6KU  33  
6KU  HAX  HAX  H  0  1  N  N  N  -19.140  -4.283  -17.507   3.234   0.624  -1.479  HAX  6KU  34  
6KU  HAN  HAN  H  0  1  N  N  N  -20.815  -4.164  -16.868   2.994  -0.896  -0.585  HAN  6KU  35  
6KU  HAM  HAM  H  0  1  N  N  N  -20.565  -6.455  -15.877   1.629   0.310   1.097  HAM  6KU  36  
6KU  HAY  HAY  H  0  1  N  N  N  -18.863  -6.491  -16.452   1.869   1.830   0.203  HAY  6KU  37  
6KU  HAZ  HAZ  H  0  1  N  N  N  -18.341  -4.489  -15.057   0.763   0.837  -1.782  HAZ  6KU  38  
6KU  HAL  HAL  H  0  1  N  N  N  -20.046  -4.429  -14.495   0.523  -0.683  -0.887  HAL  6KU  39  
6KU  H1   H1   H  0  1  N  N  N  -17.831  -4.815  -12.613  -1.593   0.936  -2.042  H1   6KU  40  
6KU  HO6  H63  H  0  1  N  Y  N  -22.649  -3.796   -9.871  -1.534  -4.381  -0.178  HO6  6KU  41  
6KU  HO3  H32  H  0  1  N  Y  N  -19.938  -9.285  -10.632  -4.611   1.462   2.400  HO3  6KU  42  
6KU  H2   H21  H  0  1  N  N  N  -17.471  -7.168  -11.998  -2.700   2.520  -0.456  H2   6KU  43  
6KU  HO2  H22  H  0  1  N  Y  N  -17.868  -6.838   -9.719  -3.999   1.487  -2.178  HO2  6KU  44  
#   #
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
6KU  CAR  CAQ  SING  N  N   1  
6KU  CAQ  CAP  SING  N  N   2  
6KU  CAP  CAO  SING  N  N   3  
6KU  CAO  CAN  SING  N  N   4  
6KU  CAN  CAM  SING  N  N   5  
6KU  CAM  CAL  SING  N  N   6  
6KU  CAL  O1   SING  N  N   7  
6KU  O1   C1   SING  N  N   8  
6KU  C1   O5   SING  N  N   9  
6KU  C1   C2   SING  N  N  10  
6KU  O5   C5   SING  N  N  11  
6KU  C5   C6   SING  N  N  12  
6KU  C5   C4   SING  N  N  13  
6KU  C2   C3   SING  N  N  14  
6KU  C2   O2   SING  N  N  15  
6KU  C3   C4   SING  N  N  16  
6KU  C3   O3   SING  N  N  17  
6KU  C6   O6   SING  N  N  18  
6KU  C4   H4   SING  N  N  19  
6KU  C4   H42  SING  N  N  20  
6KU  C5   H5   SING  N  N  21  
6KU  C6   H61  SING  N  N  22  
6KU  C6   H62  SING  N  N  23  
6KU  C3   H3   SING  N  N  24  
6KU  CAR  HAR  SING  N  N  25  
6KU  CAR  HAS  SING  N  N  26  
6KU  CAR  HAT  SING  N  N  27  
6KU  CAQ  HAQ  SING  N  N  28  
6KU  CAQ  HAU  SING  N  N  29  
6KU  CAP  HAV  SING  N  N  30  
6KU  CAP  HAP  SING  N  N  31  
6KU  CAO  HAO  SING  N  N  32  
6KU  CAO  HAW  SING  N  N  33  
6KU  CAN  HAX  SING  N  N  34  
6KU  CAN  HAN  SING  N  N  35  
6KU  CAM  HAM  SING  N  N  36  
6KU  CAM  HAY  SING  N  N  37  
6KU  CAL  HAZ  SING  N  N  38  
6KU  CAL  HAL  SING  N  N  39  
6KU  C1   H1   SING  N  N  40  
6KU  O6   HO6  SING  N  N  41  
6KU  O3   HO3  SING  N  N  42  
6KU  C2   H2   SING  N  N  43  
6KU  O2   HO2  SING  N  N  44  
#   #
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
6KU  InChI             InChI                 1.03   "InChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-13-12(16)11(15)8-10(9-14)18-13/h10-16H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1"  
6KU  InChIKey          InChI                 1.03   JEMWDTFNPZXRJX-CYDGBPFRSA-N  
6KU  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCO[C@H]1O[C@H](CO)C[C@H](O)[C@@H]1O"  
6KU  SMILES            CACTVS                3.385  "CCCCCCCO[CH]1O[CH](CO)C[CH](O)[CH]1O"  
6KU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "CCCCCCCO[C@@H]1[C@H]([C@H](C[C@H](O1)CO)O)O"  
6KU  SMILES            "OpenEye OEToolkits"  2.0.5  "CCCCCCCOC1C(C(CC(O1)CO)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          6KU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{S},4~{S},6~{S})-2-heptoxy-6-(hydroxymethyl)oxane-3,4-diol"
#   #
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
6KU  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
6KU  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
6KU  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
6KU  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    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
6KU  "Create component"          2016-05-27  EBI   
6KU  "Other modification"        2016-06-02  RCSB  
6KU  "Initial release"           2017-06-21  RCSB  
6KU  "Other modification"        2020-07-03  RCSB  
6KU  "Modify name"               2020-07-17  RCSB  
6KU  "Modify synonyms"           2020-07-17  RCSB  
6KU  "Modify internal type"      2020-07-17  RCSB  
6KU  "Modify linking type"       2020-07-17  RCSB  
6KU  "Modify atom id"            2020-07-17  RCSB  
6KU  "Modify component atom id"  2020-07-17  RCSB  
6KU  "Modify leaving atom flag"  2020-07-17  RCSB  
##
