data_KGM
#

_chem_comp.id                                   KGM
_chem_comp.name                                 "heptyl alpha-D-mannopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C13 H26 O6"
_chem_comp.mon_nstd_parent_comp_id              MAN
_chem_comp.pdbx_synonyms                        "Heptyl Alpha-D-mannopyrannoside; heptyl alpha-D-mannoside; heptyl D-mannoside; heptyl mannoside"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-06-23
_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                       278.342
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KGM
_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       4BUQ
_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  KGM  "Heptyl Alpha-D-mannopyrannoside"  PDB  ?  
2  KGM  "heptyl alpha-D-mannoside"         PDB  ?  
3  KGM  "heptyl D-mannoside"               PDB  ?  
4  KGM  "heptyl 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
KGM  O6    O6    O  0  1  N  N  N  38.894  4.560  10.227   1.250  -3.303   0.669  O6    KGM   1  
KGM  C6    C6    C  0  1  N  N  N  38.518  5.133  11.481   2.416  -2.645   0.170  C6    KGM   2  
KGM  C5    C5    C  0  1  N  N  R  39.687  5.985  11.984   2.109  -1.163  -0.054  C5    KGM   3  
KGM  C10   C10   C  0  1  N  N  N  40.285  5.779  18.546  -4.467   0.469  -0.490  C10   KGM   4  
KGM  O5    O5    O  0  1  N  N  N  40.831  5.120  12.107   1.832  -0.539   1.202  O5    KGM   5  
KGM  C4    C4    C  0  1  N  N  S  40.009  7.116  11.026   3.318  -0.484  -0.703  C4    KGM   6  
KGM  O4    O4    O  0  1  N  N  N  38.864  8.001  10.881   3.562  -1.067  -1.984  O4    KGM   7  
KGM  C3    C3    C  0  1  N  N  S  41.191  7.875  11.586   3.026   1.011  -0.868  C3    KGM   8  
KGM  O3    O3    O  0  1  N  N  N  41.536  8.915  10.678   4.177   1.666  -1.406  O3    KGM   9  
KGM  C2    C2    C  0  1  N  N  S  42.377  6.960  11.723   2.690   1.608   0.502  C2    KGM  10  
KGM  O2    O2    O  0  1  N  N  N  42.693  6.466  10.436   3.822   1.491   1.365  O2    KGM  11  
KGM  C1    C1    C  0  1  N  N  S  42.018  5.781  12.613   1.506   0.849   1.105  C1    KGM  12  
KGM  O1    O1    O  0  1  N  N  N  41.705  6.286  13.900   0.359   1.011   0.267  O1    KGM  13  
KGM  C7    C7    C  0  1  N  N  N  41.400  5.283  14.887  -0.857   0.533   0.847  C7    KGM  14  
KGM  C8    C8    C  0  1  N  N  N  41.028  6.016  16.181  -2.011   0.757  -0.132  C8    KGM  15  
KGM  C9    C9    C  0  1  N  N  N  40.663  5.008  17.271  -3.312   0.246   0.489  C9    KGM  16  
KGM  C13   C13   C  0  1  N  N  N  39.150  4.567  22.040  -8.224  -0.329  -0.227  C13   KGM  17  
KGM  C12   C12   C  0  1  N  N  N  39.534  5.548  20.920  -6.923   0.182  -0.848  C12   KGM  18  
KGM  C11   C11   C  0  1  N  N  N  39.918  4.780  19.649  -5.768  -0.042   0.131  C11   KGM  19  
KGM  H131  H131  H  0  0  N  N  N  38.877  5.131  22.944  -8.131  -1.394  -0.012  H131  KGM  20  
KGM  H132  H132  H  0  0  N  N  N  38.294  3.958  21.716  -8.422   0.212   0.699  H132  KGM  21  
KGM  H133  H133  H  0  0  N  N  N  40.004  3.910  22.261  -9.047  -0.170  -0.924  H133  KGM  22  
KGM  H121  H121  H  0  0  N  N  N  38.678  6.204  20.703  -6.725  -0.359  -1.773  H121  KGM  23  
KGM  H122  H122  H  0  0  N  N  N  40.389  6.157  21.248  -7.016   1.246  -1.062  H122  KGM  24  
KGM  H111  H111  H  0  0  N  N  N  40.781  4.130  19.859  -5.675  -1.107   0.346  H111  KGM  25  
KGM  H112  H112  H  0  0  N  N  N  39.067  4.165  19.320  -5.966   0.499   1.056  H112  KGM  26  
KGM  H101  H101  H  0  0  N  N  N  39.424  6.432  18.340  -4.560   1.534  -0.704  H101  KGM  27  
KGM  H102  H102  H  0  0  N  N  N  41.139  6.391  18.873  -4.269  -0.072  -1.415  H102  KGM  28  
KGM  H91C  H91C  H  0  0  N  N  N  41.524  4.355  17.475  -3.511   0.787   1.414  H91C  KGM  29  
KGM  H92C  H92C  H  0  0  N  N  N  39.810  4.398  16.940  -3.219  -0.819   0.704  H92C  KGM  30  
KGM  H81C  H81C  H  0  0  N  N  N  40.167  6.674  15.991  -2.104   1.822  -0.346  H81C  KGM  31  
KGM  H82C  H82C  H  0  0  N  N  N  41.884  6.620  16.516  -1.813   0.216  -1.057  H82C  KGM  32  
KGM  H71C  H71C  H  0  0  N  N  N  42.278  4.642  15.056  -0.763  -0.531   1.061  H71C  KGM  33  
KGM  H72C  H72C  H  0  0  N  N  N  40.555  4.666  14.548  -1.055   1.074   1.772  H72C  KGM  34  
KGM  H1    H1    H  0  1  N  N  N  42.864  5.079  12.657   1.289   1.242   2.098  H1    KGM  35  
KGM  H2    H2    H  0  1  N  N  N  43.225  7.509  12.159   2.428   2.660   0.386  H2    KGM  36  
KGM  HO2   HA    H  0  1  N  Y  N  42.920  7.191   9.865   3.680   1.850   2.251  HO2   KGM  37  
KGM  H3    H3    H  0  1  N  N  N  40.928  8.288  12.571   2.181   1.145  -1.543  H3    KGM  38  
KGM  HO3   HB    H  0  1  N  Y  N  40.799  9.505  10.577   4.062   2.617  -1.537  HO3   KGM  39  
KGM  H4    H4    H  0  1  N  N  N  40.282  6.693  10.048   4.195  -0.617  -0.069  H4    KGM  40  
KGM  HO4   HC    H  0  1  N  Y  N  38.129  7.513  10.529   4.316  -0.684  -2.454  HO4   KGM  41  
KGM  H5    H5    H  0  1  N  N  N  39.424  6.408  12.965   1.243  -1.066  -0.707  H5    KGM  42  
KGM  H61   H61C  H  0  1  N  N  N  38.300  4.334  12.205   3.226  -2.744   0.893  H61   KGM  43  
KGM  H62   H62C  H  0  1  N  N  N  37.626  5.763  11.350   2.714  -3.101  -0.774  H62   KGM  44  
KGM  HO6   H6    H  0  1  N  Y  N  38.181  4.026   9.896   1.371  -4.248   0.834  HO6   KGM  45  
#   #
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
KGM  C13  C12   SING  N  N   1  
KGM  C12  C11   SING  N  N   2  
KGM  C11  C10   SING  N  N   3  
KGM  C10  C9    SING  N  N   4  
KGM  C9   C8    SING  N  N   5  
KGM  C8   C7    SING  N  N   6  
KGM  C7   O1    SING  N  N   7  
KGM  O1   C1    SING  N  N   8  
KGM  C1   C2    SING  N  N   9  
KGM  C1   O5    SING  N  N  10  
KGM  C2   O2    SING  N  N  11  
KGM  C2   C3    SING  N  N  12  
KGM  C3   O3    SING  N  N  13  
KGM  C3   C4    SING  N  N  14  
KGM  C4   O4    SING  N  N  15  
KGM  C4   C5    SING  N  N  16  
KGM  C5   O5    SING  N  N  17  
KGM  C5   C6    SING  N  N  18  
KGM  C6   O6    SING  N  N  19  
KGM  C13  H131  SING  N  N  20  
KGM  C13  H132  SING  N  N  21  
KGM  C13  H133  SING  N  N  22  
KGM  C12  H121  SING  N  N  23  
KGM  C12  H122  SING  N  N  24  
KGM  C11  H111  SING  N  N  25  
KGM  C11  H112  SING  N  N  26  
KGM  C10  H101  SING  N  N  27  
KGM  C10  H102  SING  N  N  28  
KGM  C9   H91C  SING  N  N  29  
KGM  C9   H92C  SING  N  N  30  
KGM  C8   H81C  SING  N  N  31  
KGM  C8   H82C  SING  N  N  32  
KGM  C7   H71C  SING  N  N  33  
KGM  C7   H72C  SING  N  N  34  
KGM  C1   H1    SING  N  N  35  
KGM  C2   H2    SING  N  N  36  
KGM  O2   HO2   SING  N  N  37  
KGM  C3   H3    SING  N  N  38  
KGM  O3   HO3   SING  N  N  39  
KGM  C4   H4    SING  N  N  40  
KGM  O4   HO4   SING  N  N  41  
KGM  C5   H5    SING  N  N  42  
KGM  C6   H61   SING  N  N  43  
KGM  C6   H62   SING  N  N  44  
KGM  O6   HO6   SING  N  N  45  
#   #
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
KGM  SMILES            ACDLabs               12.01  "O(CCCCCCC)C1OC(C(O)C(O)C1O)CO"  
KGM  InChI             InChI                 1.03   "InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12+,13+/m1/s1"  
KGM  InChIKey          InChI                 1.03   NIDYWHLDTIVRJT-BNDIWNMDSA-N  
KGM  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O"  
KGM  SMILES            CACTVS                3.385  "CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O"  
KGM  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"  
KGM  SMILES            "OpenEye OEToolkits"  1.9.2  "CCCCCCCOC1C(C(C(C(O1)CO)O)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
KGM  "SYSTEMATIC NAME"  ACDLabs               12.01  "heptyl alpha-D-mannopyranoside"  
KGM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2S,3S,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol"  
#
_pdbx_chem_comp_related.comp_id            KGM
_pdbx_chem_comp_related.related_comp_id    MAN
_pdbx_chem_comp_related.relationship_type  "Carbohydrate core"
_pdbx_chem_comp_related.details            ?
#   #
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
 1  KGM  C1   MAN  C1   "Carbohydrate core"  
 2  KGM  C2   MAN  C2   "Carbohydrate core"  
 3  KGM  C3   MAN  C3   "Carbohydrate core"  
 4  KGM  C4   MAN  C4   "Carbohydrate core"  
 5  KGM  C5   MAN  C5   "Carbohydrate core"  
 6  KGM  C6   MAN  C6   "Carbohydrate core"  
 7  KGM  O1   MAN  O1   "Carbohydrate core"  
 8  KGM  O2   MAN  O2   "Carbohydrate core"  
 9  KGM  O3   MAN  O3   "Carbohydrate core"  
10  KGM  O4   MAN  O4   "Carbohydrate core"  
11  KGM  O5   MAN  O5   "Carbohydrate core"  
12  KGM  O6   MAN  O6   "Carbohydrate core"  
13  KGM  H1   MAN  H1   "Carbohydrate core"  
14  KGM  H2   MAN  H2   "Carbohydrate core"  
15  KGM  H3   MAN  H3   "Carbohydrate core"  
16  KGM  H4   MAN  H4   "Carbohydrate core"  
17  KGM  H5   MAN  H5   "Carbohydrate core"  
18  KGM  HO6  MAN  HO6  "Carbohydrate core"  
19  KGM  H61  MAN  H61  "Carbohydrate core"  
20  KGM  H62  MAN  H62  "Carbohydrate core"  
21  KGM  HO2  MAN  HO2  "Carbohydrate core"  
22  KGM  HO3  MAN  HO3  "Carbohydrate core"  
23  KGM  HO4  MAN  HO4  "Carbohydrate core"  
#   #
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
KGM  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
KGM  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
KGM  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
KGM  "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
KGM  "Create component"          2013-06-23  EBI   
KGM  "Initial release"           2014-02-12  RCSB  
KGM  "Modify descriptor"         2014-09-05  RCSB  
KGM  "Other modification"        2020-07-03  RCSB  
KGM  "Modify parent residue"     2020-07-17  RCSB  
KGM  "Modify name"               2020-07-17  RCSB  
KGM  "Modify synonyms"           2020-07-17  RCSB  
KGM  "Modify internal type"      2020-07-17  RCSB  
KGM  "Modify linking type"       2020-07-17  RCSB  
KGM  "Modify atom id"            2020-07-17  RCSB  
KGM  "Modify component atom id"  2020-07-17  RCSB  
KGM  "Modify leaving atom flag"  2020-07-17  RCSB  
##
