data_6MN
#

_chem_comp.id                                   6MN
_chem_comp.name                                 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H14 N O8 P"
_chem_comp.mon_nstd_parent_comp_id              95Z
_chem_comp.pdbx_synonyms                        
;Mannosamine-6-phosphate; 6-O-phosphono-alpha-D-mannosamine; 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose;
2-amino-2-deoxy-6-O-phosphono-D-mannose; 2-amino-2-deoxy-6-O-phosphono-mannose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-05-13
_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                       259.151
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6MN
_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       3G96
_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  6MN  Mannosamine-6-phosphate                        PDB  ?  
2  6MN  6-O-phosphono-alpha-D-mannosamine              PDB  ?  
3  6MN  2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose  PDB  ?  
4  6MN  2-amino-2-deoxy-6-O-phosphono-D-mannose        PDB  ?  
5  6MN  2-amino-2-deoxy-6-O-phosphono-mannose          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
6MN  O3P   O3P   O  0  1  N  N  N  24.467  38.100  42.138  -4.247  -1.071   0.719  O3P   6MN   1  
6MN  P     P     P  0  1  N  N  N  23.758  37.329  41.051  -3.353   0.032  -0.041  P     6MN   2  
6MN  O1P   O1P   O  0  1  N  N  N  22.295  37.072  41.321  -3.597  -0.080  -1.628  O1P   6MN   3  
6MN  O2P   O2P   O  0  1  N  N  N  24.520  36.129  40.544  -3.738   1.383   0.423  O2P   6MN   4  
6MN  O6    O6    O  0  1  N  N  N  23.750  38.339  39.797  -1.796  -0.223   0.282  O6    6MN   5  
6MN  C6    C6    C  0  1  N  N  N  23.662  39.747  40.010  -0.756   0.650  -0.160  C6    6MN   6  
6MN  C5    C5    C  0  1  N  N  R  22.667  40.370  39.035   0.596   0.117   0.317  C5    6MN   7  
6MN  O5    O5    O  0  1  N  N  N  22.287  39.438  38.032   0.863  -1.137  -0.314  O5    6MN   8  
6MN  C4    C4    C  0  1  N  N  S  21.390  40.820  39.724   1.697   1.115  -0.048  C4    6MN   9  
6MN  O4    O4    O  0  1  N  N  N  21.708  41.718  40.791   1.464   2.353   0.627  O4    6MN  10  
6MN  C3    C3    C  0  1  N  N  R  20.465  41.518  38.734   3.054   0.547   0.379  C3    6MN  11  
6MN  O3    O3    O  0  1  N  N  N  19.153  41.579  39.306   4.095   1.439  -0.024  O3    6MN  12  
6MN  C2    C2    C  0  1  N  N  S  20.380  40.829  37.367   3.258  -0.815  -0.291  C2    6MN  13  
6MN  N2    N2    N  0  1  N  N  N  19.278  39.885  37.381   3.298  -0.644  -1.750  N2    6MN  14  
6MN  C1    C1    C  0  1  N  N  S  21.663  40.107  36.938   2.097  -1.739   0.084  C1    6MN  15  
6MN  O1    O1    O  0  1  N  Y  N  22.590  41.052  36.394   2.091  -1.948   1.498  O1    6MN  16  
6MN  HO3P  HO3P  H  0  0  N  N  N  24.616  37.532  42.884  -5.197  -0.978   0.569  HO3P  6MN  17  
6MN  HO1P  HO1P  H  0  0  N  N  N  22.150  37.018  42.258  -3.365  -0.942  -2.002  HO1P  6MN  18  
6MN  H61   H6    H  0  1  N  N  N  23.326  39.936  41.040  -0.763   0.701  -1.249  H61   6MN  19  
6MN  H62   H6A   H  0  1  N  N  N  24.653  40.196  39.846  -0.919   1.647   0.251  H62   6MN  20  
6MN  H5    H5    H  0  1  N  N  N  23.182  41.238  38.598   0.572  -0.018   1.399  H5    6MN  21  
6MN  H4    H4    H  0  1  N  N  N  20.878  39.933  40.125   1.694   1.283  -1.125  H4    6MN  22  
6MN  HO4   HO4   H  0  1  N  Y  N  21.779  41.232  41.604   2.125   3.033   0.441  HO4   6MN  23  
6MN  H3    H3    H  0  1  N  N  N  20.886  42.518  38.552   3.075   0.428   1.462  H3    6MN  24  
6MN  HO3   HO3   H  0  1  N  Y  N  19.220  41.593  40.254   4.983   1.141   0.215  HO3   6MN  25  
6MN  H2    H2    H  0  1  N  N  N  20.222  41.628  36.628   4.197  -1.252   0.050  H2    6MN  26  
6MN  HN21  HN2   H  0  0  N  N  N  19.036  39.668  38.327   3.432  -1.529  -2.214  HN21  6MN  27  
6MN  HN22  HN2A  H  0  0  N  Y  N  18.488  40.288  36.920   2.464  -0.183  -2.082  HN22  6MN  28  
6MN  H1    H1    H  0  1  N  N  N  21.382  39.358  36.183   2.215  -2.696  -0.424  H1    6MN  29  
6MN  HO1   HO1   H  0  1  N  Y  N  22.795  41.708  37.050   1.380  -2.525   1.807  HO1   6MN  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
6MN  P    O3P   SING  N  N   1  
6MN  O3P  HO3P  SING  N  N   2  
6MN  O6   P     SING  N  N   3  
6MN  O2P  P     DOUB  N  N   4  
6MN  P    O1P   SING  N  N   5  
6MN  O1P  HO1P  SING  N  N   6  
6MN  O6   C6    SING  N  N   7  
6MN  C5   C6    SING  N  N   8  
6MN  C6   H61   SING  N  N   9  
6MN  C6   H62   SING  N  N  10  
6MN  O5   C5    SING  N  N  11  
6MN  C5   C4    SING  N  N  12  
6MN  C5   H5    SING  N  N  13  
6MN  C1   O5    SING  N  N  14  
6MN  C3   C4    SING  N  N  15  
6MN  C4   O4    SING  N  N  16  
6MN  C4   H4    SING  N  N  17  
6MN  O4   HO4   SING  N  N  18  
6MN  C2   C3    SING  N  N  19  
6MN  C3   O3    SING  N  N  20  
6MN  C3   H3    SING  N  N  21  
6MN  O3   HO3   SING  N  N  22  
6MN  C1   C2    SING  N  N  23  
6MN  C2   N2    SING  N  N  24  
6MN  C2   H2    SING  N  N  25  
6MN  N2   HN21  SING  N  N  26  
6MN  N2   HN22  SING  N  N  27  
6MN  O1   C1    SING  N  N  28  
6MN  C1   H1    SING  N  N  29  
6MN  O1   HO1   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
6MN  SMILES            ACDLabs               10.04  "O=P(O)(O)OCC1OC(O)C(N)C(O)C1O"  
6MN  SMILES_CANONICAL  CACTVS                3.341  "N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O"  
6MN  SMILES            CACTVS                3.341  "N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O"  
6MN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)N)O)O)OP(=O)(O)O"  
6MN  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O"  
6MN  InChI             InChI                 1.03   "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3+,4-,5-,6+/m1/s1"  
6MN  InChIKey          InChI                 1.03   XHMJOUIAFHJHBW-RXRWUWDJSA-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
6MN  "SYSTEMATIC NAME"            ACDLabs               10.04  2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose  
6MN  "SYSTEMATIC NAME"            "OpenEye OEToolkits"  1.5.0  "[(2R,3S,4R,5S,6S)-5-amino-3,4,6-trihydroxy-oxan-2-yl]methyl dihydrogen phosphate"  
6MN  "IUPAC CARBOHYDRATE SYMBOL"  PDB-CARE              1.0    a-D-ManpN6PO3  
#
_pdbx_chem_comp_related.comp_id            6MN
_pdbx_chem_comp_related.related_comp_id    95Z
_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  6MN  C1    95Z  C1    "Carbohydrate core"  
 2  6MN  C2    95Z  C2    "Carbohydrate core"  
 3  6MN  C3    95Z  C3    "Carbohydrate core"  
 4  6MN  C4    95Z  C4    "Carbohydrate core"  
 5  6MN  C5    95Z  C5    "Carbohydrate core"  
 6  6MN  C6    95Z  C6    "Carbohydrate core"  
 7  6MN  N2    95Z  N2    "Carbohydrate core"  
 8  6MN  O1    95Z  O1    "Carbohydrate core"  
 9  6MN  O3    95Z  O3    "Carbohydrate core"  
10  6MN  O4    95Z  O4    "Carbohydrate core"  
11  6MN  O5    95Z  O5    "Carbohydrate core"  
12  6MN  O6    95Z  O6    "Carbohydrate core"  
13  6MN  H1    95Z  H1    "Carbohydrate core"  
14  6MN  H2    95Z  H2    "Carbohydrate core"  
15  6MN  H3    95Z  H3    "Carbohydrate core"  
16  6MN  H4    95Z  H4    "Carbohydrate core"  
17  6MN  H5    95Z  H5    "Carbohydrate core"  
18  6MN  H61   95Z  H61   "Carbohydrate core"  
19  6MN  H62   95Z  H62   "Carbohydrate core"  
20  6MN  HN21  95Z  HN21  "Carbohydrate core"  
21  6MN  HN22  95Z  HN22  "Carbohydrate core"  
22  6MN  HO1   95Z  HO1   "Carbohydrate core"  
23  6MN  HO3   95Z  HO3   "Carbohydrate core"  
24  6MN  HO4   95Z  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
6MN  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
6MN  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
6MN  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
6MN  "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
6MN  "Create component"          2009-05-13  RCSB  
6MN  "Modify descriptor"         2011-06-04  RCSB  
6MN  "Other modification"        2020-07-03  RCSB  
6MN  "Modify parent residue"     2020-07-17  RCSB  
6MN  "Modify synonyms"           2020-07-17  RCSB  
6MN  "Modify internal type"      2020-07-17  RCSB  
6MN  "Modify linking type"       2020-07-17  RCSB  
6MN  "Modify atom id"            2020-07-17  RCSB  
6MN  "Modify component atom id"  2020-07-17  RCSB  
6MN  "Modify leaving atom flag"  2020-07-17  RCSB  
##
