data_2M5
#

_chem_comp.id                                   2M5
_chem_comp.name                                 "methyl 7-deoxy-L-glycero-alpha-D-manno-heptopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H16 O6"
_chem_comp.mon_nstd_parent_comp_id              MAN
_chem_comp.pdbx_synonyms                        
;methyl 7-deoxy-L-glycero-alpha-D-manno-heptoside; methyl 7-deoxy-L-glycero-D-manno-heptoside; methyl
7-deoxy-L-glycero-manno-heptoside
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-08-16
_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                       208.209
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2M5
_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       3OAZ
_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  2M5  "methyl 7-deoxy-L-glycero-alpha-D-manno-heptoside"  PDB  ?  
2  2M5  "methyl 7-deoxy-L-glycero-D-manno-heptoside"        PDB  ?  
3  2M5  "methyl 7-deoxy-L-glycero-manno-heptoside"          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
2M5  C1    C1    C  0  1  N  N  S  48.849  -24.955  39.586   0.705  -1.446  -0.509  C1    2M5   1  
2M5  O1    O1    O  0  1  N  N  N  49.228  -26.204  40.230   0.763  -2.125   0.746  O1    2M5   2  
2M5  C2    C2    C  0  1  N  N  S  49.996  -24.413  38.744   1.801  -0.379  -0.563  C2    2M5   3  
2M5  O2    O2    O  0  1  N  N  N  49.482  -23.265  38.038   1.778   0.266  -1.839  O2    2M5   4  
2M5  C3    C3    C  0  1  N  N  S  51.181  -23.980  39.618   1.549   0.657   0.537  C3    2M5   5  
2M5  O3    O3    O  0  1  N  N  N  52.149  -23.330  38.776   2.526   1.696   0.448  O3    2M5   6  
2M5  C4    C4    C  0  1  N  N  S  50.720  -23.008  40.724   0.150   1.251   0.354  C4    2M5   7  
2M5  O4    O4    O  0  1  N  N  N  51.822  -22.674  41.606  -0.124   2.165   1.417  O4    2M5   8  
2M5  C5    C5    C  0  1  N  N  R  49.539  -23.603  41.537  -0.883   0.121   0.372  C5    2M5   9  
2M5  O5    O5    O  0  1  N  N  N  48.423  -24.038  40.624  -0.573  -0.823  -0.655  O5    2M5  10  
2M5  C6    C6    C  0  1  N  N  S  48.954  -22.649  42.604  -2.278   0.700   0.130  C6    2M5  11  
2M5  O6    O6    O  0  1  N  N  N  48.312  -21.563  41.934  -2.277   1.451  -1.086  O6    2M5  12  
2M5  CAI   CAI   C  0  1  N  N  N  47.986  -23.367  43.558  -3.292  -0.441   0.024  CAI   2M5  13  
2M5  CAN   CAN   C  0  1  N  N  N  48.014  -26.784  40.679  -0.065  -3.288   0.817  CAN   2M5  14  
2M5  H1    H1    H  0  1  N  N  N  48.015  -25.106  38.884   0.855  -2.162  -1.317  H1    2M5  15  
2M5  H2    H2    H  0  1  N  N  N  50.361  -25.193  38.060   2.773  -0.847  -0.409  H2    2M5  16  
2M5  HO2   HO2   H  0  1  N  Y  N  50.168  -22.892  37.497   1.926  -0.333  -2.584  HO2   2M5  17  
2M5  H3    H3    H  0  1  N  N  N  51.621  -24.864  40.102   1.618   0.175   1.513  H3    2M5  18  
2M5  HO3   HO3   H  0  1  N  Y  N  52.891  -23.054  39.301   3.437   1.390   0.549  HO3   2M5  19  
2M5  H4    H4    H  0  1  N  N  N  50.370  -22.087  40.236   0.099   1.776  -0.600  H4    2M5  20  
2M5  HO4   HO4   H  0  1  N  Y  N  51.519  -22.076  42.279   0.495   2.906   1.469  HO4   2M5  21  
2M5  H5    H5    H  0  1  N  N  N  49.972  -24.463  42.069  -0.859  -0.377   1.342  H5    2M5  22  
2M5  H61   H6    H  0  1  N  N  N  49.773  -22.271  43.233  -2.550   1.352   0.959  H61   2M5  23  
2M5  HO6   HO6   H  0  1  N  Y  N  47.946  -20.966  42.576  -2.043   0.932  -1.868  HO6   2M5  24  
2M5  HAI   HAI   H  0  1  N  N  N  47.598  -22.649  44.296  -3.293  -1.013   0.951  HAI   2M5  25  
2M5  HAIA  HAIA  H  0  0  N  N  N  47.149  -23.789  42.982  -4.286  -0.028  -0.149  HAIA  2M5  26  
2M5  HAIB  HAIB  H  0  0  N  N  N  48.518  -24.177  44.079  -3.020  -1.093  -0.806  HAIB  2M5  27  
2M5  HAN   HAN   H  0  1  N  N  N  48.227  -27.740  41.180  -1.105  -3.004   0.652  HAN   2M5  28  
2M5  HANA  HANA  H  0  0  N  N  N  47.521  -26.101  41.387   0.243  -4.000   0.051  HANA  2M5  29  
2M5  HANB  HANB  H  0  0  N  N  N  47.352  -26.961  39.818   0.035  -3.746   1.801  HANB  2M5  30  
#   #
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
2M5  C1   O1    SING  N  N   1  
2M5  C1   C2    SING  N  N   2  
2M5  C1   O5    SING  N  N   3  
2M5  O1   CAN   SING  N  N   4  
2M5  C2   O2    SING  N  N   5  
2M5  C2   C3    SING  N  N   6  
2M5  C3   O3    SING  N  N   7  
2M5  C3   C4    SING  N  N   8  
2M5  C4   O4    SING  N  N   9  
2M5  C4   C5    SING  N  N  10  
2M5  C5   O5    SING  N  N  11  
2M5  C5   C6    SING  N  N  12  
2M5  C6   O6    SING  N  N  13  
2M5  C6   CAI   SING  N  N  14  
2M5  C1   H1    SING  N  N  15  
2M5  C2   H2    SING  N  N  16  
2M5  O2   HO2   SING  N  N  17  
2M5  C3   H3    SING  N  N  18  
2M5  O3   HO3   SING  N  N  19  
2M5  C4   H4    SING  N  N  20  
2M5  O4   HO4   SING  N  N  21  
2M5  C5   H5    SING  N  N  22  
2M5  C6   H61   SING  N  N  23  
2M5  O6   HO6   SING  N  N  24  
2M5  CAI  HAI   SING  N  N  25  
2M5  CAI  HAIA  SING  N  N  26  
2M5  CAI  HAIB  SING  N  N  27  
2M5  CAN  HAN   SING  N  N  28  
2M5  CAN  HANA  SING  N  N  29  
2M5  CAN  HANB  SING  N  N  30  
#   #
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
2M5  SMILES            ACDLabs               12.01  "OC1C(O)C(O)C(OC1OC)C(O)C"  
2M5  SMILES_CANONICAL  CACTVS                3.370  "CO[C@H]1O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@@H]1O"  
2M5  SMILES            CACTVS                3.370  "CO[CH]1O[CH]([CH](C)O)[CH](O)[CH](O)[CH]1O"  
2M5  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)O)O)O)O"  
2M5  SMILES            "OpenEye OEToolkits"  1.7.0  "CC(C1C(C(C(C(O1)OC)O)O)O)O"  
2M5  InChI             InChI                 1.03   "InChI=1S/C8H16O6/c1-3(9)7-5(11)4(10)6(12)8(13-2)14-7/h3-12H,1-2H3/t3-,4-,5-,6-,7+,8-/m0/s1"  
2M5  InChIKey          InChI                 1.03   PNWOVLBMFHSUMR-IHKZFYOVSA-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
2M5  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 7-deoxy-L-glycero-alpha-D-manno-heptopyranoside"  
2M5  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2R,3S,4S,5S,6S)-2-[(1S)-1-hydroxyethyl]-6-methoxy-oxane-3,4,5-triol"  
#
_pdbx_chem_comp_related.comp_id            2M5
_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  2M5  C1   MAN  C1   "Carbohydrate core"  
 2  2M5  C2   MAN  C2   "Carbohydrate core"  
 3  2M5  C3   MAN  C3   "Carbohydrate core"  
 4  2M5  C4   MAN  C4   "Carbohydrate core"  
 5  2M5  C5   MAN  C5   "Carbohydrate core"  
 6  2M5  C6   MAN  C6   "Carbohydrate core"  
 7  2M5  O1   MAN  O1   "Carbohydrate core"  
 8  2M5  O2   MAN  O2   "Carbohydrate core"  
 9  2M5  O3   MAN  O3   "Carbohydrate core"  
10  2M5  O4   MAN  O4   "Carbohydrate core"  
11  2M5  O5   MAN  O5   "Carbohydrate core"  
12  2M5  O6   MAN  O6   "Carbohydrate core"  
13  2M5  H1   MAN  H1   "Carbohydrate core"  
14  2M5  H2   MAN  H2   "Carbohydrate core"  
15  2M5  H3   MAN  H3   "Carbohydrate core"  
16  2M5  H4   MAN  H4   "Carbohydrate core"  
17  2M5  H5   MAN  H5   "Carbohydrate core"  
18  2M5  H61  MAN  H61  "Carbohydrate core"  
19  2M5  HO2  MAN  HO2  "Carbohydrate core"  
20  2M5  HO3  MAN  HO3  "Carbohydrate core"  
21  2M5  HO4  MAN  HO4  "Carbohydrate core"  
22  2M5  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
2M5  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
2M5  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
2M5  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
2M5  "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
2M5  "Create component"          2010-08-16  RCSB  
2M5  "Modify descriptor"         2011-06-04  RCSB  
2M5  "Other modification"        2020-07-03  RCSB  
2M5  "Modify parent residue"     2020-07-17  RCSB  
2M5  "Modify synonyms"           2020-07-17  RCSB  
2M5  "Modify atom id"            2020-07-17  RCSB  
2M5  "Modify component atom id"  2020-07-17  RCSB  
2M5  "Modify leaving atom flag"  2020-07-17  RCSB  
##
