data_MMA
#

_chem_comp.id                                   MMA
_chem_comp.name                                 "methyl alpha-D-mannopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C7 H14 O6"
_chem_comp.mon_nstd_parent_comp_id              MAN
_chem_comp.pdbx_synonyms                        "O1-METHYL-MANNOSE; methyl alpha-D-mannoside; methyl D-mannoside; methyl mannoside"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                        MAM
_chem_comp.formula_weight                       194.182
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MMA
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5CNA
_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  MMA  O1-METHYL-MANNOSE           PDB  ?  
2  MMA  "methyl alpha-D-mannoside"  PDB  ?  
3  MMA  "methyl D-mannoside"        PDB  ?  
4  MMA  "methyl 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
MMA  C1   C1   C  0  1  N  N  S  27.954  130.673  -21.534   1.537  -0.276  -0.027  C1   MMA   1  
MMA  C2   C2   C  0  1  N  N  S  27.176  129.426  -22.032   1.039  -0.288  -1.474  C2   MMA   2  
MMA  C3   C3   C  0  1  N  N  S  26.291  128.921  -20.904  -0.237   0.550  -1.572  C3   MMA   3  
MMA  C4   C4   C  0  1  N  N  S  27.192  128.585  -19.724  -1.241   0.037  -0.533  C4   MMA   4  
MMA  C5   C5   C  0  1  N  N  R  27.994  129.808  -19.274  -0.572   0.024   0.842  C5   MMA   5  
MMA  C6   C6   C  0  1  N  N  N  28.946  129.339  -18.168  -1.578  -0.455   1.891  C6   MMA   6  
MMA  C7   C7   C  0  1  N  N  N  27.761  132.865  -20.716   2.248   1.017   1.728  C7   MMA   7  
MMA  O1   O1   O  0  1  N  N  N  27.050  131.757  -21.194   1.786   1.071   0.377  O1   MMA   8  
MMA  O2   O2   O  0  1  N  N  N  28.054  128.386  -22.449   0.761  -1.631  -1.874  O2   MMA   9  
MMA  O3   O3   O  0  1  N  N  N  25.608  127.723  -21.315  -0.797   0.428  -2.881  O3   MMA  10  
MMA  O4   O4   O  0  1  N  N  N  26.278  128.214  -18.723  -2.382   0.896  -0.503  O4   MMA  11  
MMA  O5   O5   O  0  1  N  N  N  28.780  130.287  -20.391   0.551  -0.853   0.826  O5   MMA  12  
MMA  O6   O6   O  0  1  N  N  N  29.919  128.483  -18.730  -0.958  -0.461   3.178  O6   MMA  13  
MMA  H1   H1   H  0  1  N  N  N  28.611  131.050  -22.351   2.459  -0.852   0.043  H1   MMA  14  
MMA  H2   H2   H  0  1  N  N  N  26.562  129.723  -22.914   1.804   0.135  -2.125  H2   MMA  15  
MMA  H3   H3   H  0  1  N  N  N  25.538  129.697  -20.632  -0.005   1.596  -1.369  H3   MMA  16  
MMA  H4   H4   H  0  1  N  N  N  27.941  127.795  -19.965  -1.553  -0.973  -0.796  H4   MMA  17  
MMA  H5   H5   H  0  1  N  N  N  27.322  130.621  -18.912  -0.241   1.032   1.093  H5   MMA  18  
MMA  H61  H61  H  0  1  N  N  N  29.401  130.190  -17.610  -2.437   0.214   1.904  H61  MMA  19  
MMA  H62  H62  H  0  1  N  N  N  28.405  128.865  -17.315  -1.908  -1.464   1.642  H62  MMA  20  
MMA  H71  H71  H  0  1  N  N  N  27.066  133.697  -20.454   2.453   2.028   2.083  H71  MMA  21  
MMA  H72  H72  H  0  1  N  N  N  28.421  132.593  -19.859   1.484   0.559   2.356  H72  MMA  22  
MMA  H73  H73  H  0  1  N  N  N  28.546  133.193  -21.435   3.161   0.424   1.777  H73  MMA  23  
MMA  HO2  HO2  H  0  1  N  Y  N  27.577  127.622  -22.753   1.589  -2.123  -1.798  HO2  MMA  24  
MMA  HO3  HO3  H  0  1  N  Y  N  25.054  127.407  -20.610  -0.134   0.762  -3.500  HO3  MMA  25  
MMA  HO4  HO4  H  0  1  N  Y  N  26.840  128.004  -17.986  -2.772   0.874  -1.387  HO4  MMA  26  
MMA  HO6  HO6  H  0  1  N  Y  N  30.509  128.192  -18.044  -1.624  -0.769   3.808  HO6  MMA  27  
#   #
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
MMA  C1  C2   SING  N  N   1  
MMA  C1  O1   SING  N  N   2  
MMA  C1  O5   SING  N  N   3  
MMA  C1  H1   SING  N  N   4  
MMA  C2  C3   SING  N  N   5  
MMA  C2  O2   SING  N  N   6  
MMA  C2  H2   SING  N  N   7  
MMA  C3  C4   SING  N  N   8  
MMA  C3  O3   SING  N  N   9  
MMA  C3  H3   SING  N  N  10  
MMA  C4  C5   SING  N  N  11  
MMA  C4  O4   SING  N  N  12  
MMA  C4  H4   SING  N  N  13  
MMA  C5  C6   SING  N  N  14  
MMA  C5  O5   SING  N  N  15  
MMA  C5  H5   SING  N  N  16  
MMA  C6  O6   SING  N  N  17  
MMA  C6  H61  SING  N  N  18  
MMA  C6  H62  SING  N  N  19  
MMA  C7  O1   SING  N  N  20  
MMA  C7  H71  SING  N  N  21  
MMA  C7  H72  SING  N  N  22  
MMA  C7  H73  SING  N  N  23  
MMA  O2  HO2  SING  N  N  24  
MMA  O3  HO3  SING  N  N  25  
MMA  O4  HO4  SING  N  N  26  
MMA  O6  HO6  SING  N  N  27  
#   #
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
MMA  SMILES            ACDLabs               10.04  "OC1C(O)C(O)C(OC1OC)CO"  
MMA  SMILES_CANONICAL  CACTVS                3.341  "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O"  
MMA  SMILES            CACTVS                3.341  "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O"  
MMA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O"  
MMA  SMILES            "OpenEye OEToolkits"  1.5.0  "COC1C(C(C(C(O1)CO)O)O)O"  
MMA  InChI             InChI                 1.03   "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1"  
MMA  InChIKey          InChI                 1.03   HOVAGTYPODGVJG-VEIUFWFVSA-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
MMA  "SYSTEMATIC NAME"                      ACDLabs               10.04  "methyl alpha-D-mannopyranoside"  
MMA  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.5.0  "(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol"  
MMA  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DManp[1Me]a  
MMA  "COMMON NAME"                          GMML                  1.0    1-methyl-a-D-mannopyranose  
MMA  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    o1-methyl-mannose  
#
_pdbx_chem_comp_related.comp_id            MMA
_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  MMA  C1   MAN  C1   "Carbohydrate core"  
 2  MMA  C2   MAN  C2   "Carbohydrate core"  
 3  MMA  C3   MAN  C3   "Carbohydrate core"  
 4  MMA  C4   MAN  C4   "Carbohydrate core"  
 5  MMA  C5   MAN  C5   "Carbohydrate core"  
 6  MMA  C6   MAN  C6   "Carbohydrate core"  
 7  MMA  O1   MAN  O1   "Carbohydrate core"  
 8  MMA  O2   MAN  O2   "Carbohydrate core"  
 9  MMA  O3   MAN  O3   "Carbohydrate core"  
10  MMA  O4   MAN  O4   "Carbohydrate core"  
11  MMA  O5   MAN  O5   "Carbohydrate core"  
12  MMA  O6   MAN  O6   "Carbohydrate core"  
13  MMA  H1   MAN  H1   "Carbohydrate core"  
14  MMA  H2   MAN  H2   "Carbohydrate core"  
15  MMA  H3   MAN  H3   "Carbohydrate core"  
16  MMA  H4   MAN  H4   "Carbohydrate core"  
17  MMA  H5   MAN  H5   "Carbohydrate core"  
18  MMA  H61  MAN  H61  "Carbohydrate core"  
19  MMA  H62  MAN  H62  "Carbohydrate core"  
20  MMA  HO2  MAN  HO2  "Carbohydrate core"  
21  MMA  HO3  MAN  HO3  "Carbohydrate core"  
22  MMA  HO4  MAN  HO4  "Carbohydrate core"  
23  MMA  HO6  MAN  HO6  "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
MMA  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
MMA  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
MMA  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
MMA  "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
MMA  "Create component"          1999-07-08  RCSB  
MMA  "Modify descriptor"         2011-06-04  RCSB  
MMA  "Other modification"        2020-07-03  RCSB  
MMA  "Modify parent residue"     2020-07-17  RCSB  
MMA  "Modify name"               2020-07-17  RCSB  
MMA  "Modify synonyms"           2020-07-17  RCSB  
MMA  "Modify linking type"       2020-07-17  RCSB  
MMA  "Modify leaving atom flag"  2020-07-17  RCSB  
##
