data_6C2
#

_chem_comp.id                                   6C2
_chem_comp.name                                 "methyl 2-acetamido-2-deoxy-beta-D-glucopyranosiduronic acid"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C9 H15 N O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosiduronic acid; methyl 2-acetamido-2-deoxy-beta-D-glucosiduronic
acid; methyl 2-acetamido-2-deoxy-D-glucosiduronic acid; methyl 2-acetamido-2-deoxy-glucosiduronic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-03-05
_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                       249.218
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6C2
_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       4Y1Z
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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  6C2  "methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosiduronic acid"  PDB  ?  
2  6C2  "methyl 2-acetamido-2-deoxy-beta-D-glucosiduronic acid"            PDB  ?  
3  6C2  "methyl 2-acetamido-2-deoxy-D-glucosiduronic acid"                 PDB  ?  
4  6C2  "methyl 2-acetamido-2-deoxy-glucosiduronic acid"                   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
6C2  O4    O1   O  0  1  N  N  N   8.494  -45.584  -23.778  -2.401  -2.124  -0.263  O4    6C2   1  
6C2  C1    C11  C  0  1  N  N  R   8.182  -49.540  -24.744   0.491   0.883  -0.454  C1    6C2   2  
6C2  O1    O11  O  0  1  N  N  N   8.396  -50.934  -24.957   1.385   1.910  -0.022  O1    6C2   3  
6C2  O5    O51  O  0  1  N  N  N   9.288  -48.813  -25.263  -0.830   1.174   0.010  O5    6C2   4  
6C2  C5    C51  C  0  1  N  N  S   9.019  -47.416  -25.242  -1.813   0.218  -0.391  C5    6C2   5  
6C2  C6    C61  C  0  1  N  N  N  10.072  -46.699  -26.035  -3.164   0.639   0.128  C6    6C2   6  
6C2  O6B   O61  O  0  1  N  N  N  11.215  -47.200  -26.097  -4.260  -0.058  -0.212  O6B   6C2   7  
6C2  C4    C41  C  0  1  N  N  S   8.983  -46.923  -23.798  -1.451  -1.155   0.183  C4    6C2   8  
6C2  C3    C31  C  0  1  N  N  R   8.021  -47.754  -22.952  -0.052  -1.549  -0.300  C3    6C2   9  
6C2  O3    O31  O  0  1  N  N  N   8.322  -47.550  -21.565   0.324  -2.795   0.290  O3    6C2  10  
6C2  C2    C21  C  0  1  N  N  R   8.043  -49.253  -23.251   0.945  -0.463   0.118  C2    6C2  11  
6C2  N2    N2   N  0  1  N  N  N   6.796  -49.818  -22.767   2.274  -0.792  -0.403  N2    6C2  12  
6C2  C7    C7   C  0  1  N  N  N   6.707  -50.923  -22.027   3.375  -0.309   0.206  C7    6C2  13  
6C2  C8    C8   C  0  1  N  N  N   7.902  -51.826  -22.028   4.742  -0.648  -0.330  C8    6C2  14  
6C2  O7    O7   O  0  1  N  N  N   5.704  -51.188  -21.384   3.266   0.398   1.185  O7    6C2  15  
6C2  C9    C9   C  0  1  N  N  N   8.342  -51.280  -26.339   1.116   3.193  -0.592  C9    6C2  16  
6C2  O6A   O10  O  0  1  N  N  N   9.764  -45.626  -26.599  -3.260   1.604   0.849  O6A   6C2  17  
6C2  H1    H12  H  0  1  N  N  N   7.257  -49.223  -25.247   0.491   0.834  -1.543  H1    6C2  18  
6C2  H5    H13  H  0  1  N  N  N   8.038  -47.219  -25.700  -1.842   0.161  -1.479  H5    6C2  19  
6C2  HO6B  H14  H  0  0  N  N  N  11.777  -46.644  -26.624  -5.104   0.250   0.145  HO6B  6C2  20  
6C2  H4    H15  H  0  1  N  N  N   9.993  -46.979  -23.366  -1.462  -1.109   1.272  H4    6C2  21  
6C2  H3    H16  H  0  1  N  N  N   7.002  -47.390  -23.151  -0.054  -1.645  -1.386  H3    6C2  22  
6C2  HO3   H17  H  0  1  N  Y  N   7.727  -48.064  -21.032  -0.269  -3.527   0.073  HO3   6C2  23  
6C2  H2    H18  H  0  1  N  N  N   8.892  -49.709  -22.720   0.984  -0.403   1.205  H2    6C2  24  
6C2  H19   H19  H  0  1  N  N  N   5.947  -49.346  -23.005   2.362  -1.358  -1.186  H19   6C2  25  
6C2  H20   H20  H  0  1  N  N  N   7.704  -52.698  -21.387   4.641  -1.288  -1.206  H20   6C2  26  
6C2  H21   H21  H  0  1  N  N  N   8.105  -52.165  -23.055   5.261   0.270  -0.608  H21   6C2  27  
6C2  H22   H22  H  0  1  N  N  N   8.775  -51.279  -21.643   5.314  -1.170   0.438  H22   6C2  28  
6C2  H23   H23  H  0  1  N  N  N   8.512  -52.361  -26.454   1.838   3.917  -0.215  H23   6C2  29  
6C2  H24   H24  H  0  1  N  N  N   7.353  -51.019  -26.744   1.196   3.132  -1.677  H24   6C2  30  
6C2  H25   H25  H  0  1  N  N  N   9.119  -50.727  -26.886   0.109   3.507  -0.319  H25   6C2  31  
6C2  HO4   H2   H  0  1  N  Y  N   8.468  -45.269  -22.882  -3.311  -1.935   0.003  HO4   6C2  32  
#   #
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
6C2  O6A  C6    DOUB  N  N   1  
6C2  C9   O1    SING  N  N   2  
6C2  O6B  C6    SING  N  N   3  
6C2  C6   C5    SING  N  N   4  
6C2  O5   C5    SING  N  N   5  
6C2  O5   C1    SING  N  N   6  
6C2  C5   C4    SING  N  N   7  
6C2  O1   C1    SING  N  N   8  
6C2  C1   C2    SING  N  N   9  
6C2  C4   O4    SING  N  N  10  
6C2  C4   C3    SING  N  N  11  
6C2  C2   C3    SING  N  N  12  
6C2  C2   N2    SING  N  N  13  
6C2  C3   O3    SING  N  N  14  
6C2  N2   C7    SING  N  N  15  
6C2  C8   C7    SING  N  N  16  
6C2  C7   O7    DOUB  N  N  17  
6C2  C1   H1    SING  N  N  18  
6C2  C5   H5    SING  N  N  19  
6C2  O6B  HO6B  SING  N  N  20  
6C2  C4   H4    SING  N  N  21  
6C2  C3   H3    SING  N  N  22  
6C2  O3   HO3   SING  N  N  23  
6C2  C2   H2    SING  N  N  24  
6C2  N2   H19   SING  N  N  25  
6C2  C8   H20   SING  N  N  26  
6C2  C8   H21   SING  N  N  27  
6C2  C8   H22   SING  N  N  28  
6C2  C9   H23   SING  N  N  29  
6C2  C9   H24   SING  N  N  30  
6C2  C9   H25   SING  N  N  31  
6C2  O4   HO4   SING  N  N  32  
#   #
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
6C2  SMILES            ACDLabs               12.01  "OC1C(OC(C(C1O)NC(=O)C)OC)C(O)=O"  
6C2  InChI             InChI                 1.03   "InChI=1S/C9H15NO7/c1-3(11)10-4-5(12)6(13)7(8(14)15)17-9(4)16-2/h4-7,9,12-13H,1-2H3,(H,10,11)(H,14,15)/t4-,5-,6+,7+,9-/m1/s1"  
6C2  InChIKey          InChI                 1.03   HPXHVBAASZCSSR-CRYJZLASSA-N  
6C2  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O"  
6C2  SMILES            CACTVS                3.385  "CO[CH]1O[CH]([CH](O)[CH](O)[CH]1NC(C)=O)C(O)=O"  
6C2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)C(=O)O)O)O"  
6C2  SMILES            "OpenEye OEToolkits"  1.9.2  "CC(=O)NC1C(C(C(OC1OC)C(=O)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
6C2  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosiduronic acid"  
6C2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2S,3S,4R,5R,6R)-5-acetamido-6-methoxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid"  
#   #
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
6C2  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
6C2  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
6C2  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
6C2  "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
6C2  "Create component"          2015-03-05  PDBJ  
6C2  "Initial release"           2016-04-06  RCSB  
6C2  "Other modification"        2020-07-03  RCSB  
6C2  "Modify name"               2020-07-17  RCSB  
6C2  "Modify synonyms"           2020-07-17  RCSB  
6C2  "Modify internal type"      2020-07-17  RCSB  
6C2  "Modify linking type"       2020-07-17  RCSB  
6C2  "Modify atom id"            2020-07-17  RCSB  
6C2  "Modify component atom id"  2020-07-17  RCSB  
6C2  "Modify leaving atom flag"  2020-07-17  RCSB  
##
