data_IDU
#

_chem_comp.id                                   IDU
_chem_comp.name                                 "2-O-sulfo-beta-L-altropyranuronic acid"
_chem_comp.type                                 "L-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H10 O10 S"
_chem_comp.mon_nstd_parent_comp_id              3MK
_chem_comp.pdbx_synonyms                        "2-O-sulfo-beta-L-altruronic acid; 2-O-sulfo-L-altruronic acid; 2-O-sulfo-altruronic acid"
_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                        ?
_chem_comp.formula_weight                       274.203
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IDU
_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       1FQ9
_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  IDU  "2-O-sulfo-beta-L-altruronic acid"  PDB  ?  
2  IDU  "2-O-sulfo-L-altruronic acid"       PDB  ?  
3  IDU  "2-O-sulfo-altruronic 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
IDU  O4   O1   O  0  1  N  N  N  75.248  20.746  97.229   2.622  -1.811   0.863  O4   IDU   1  
IDU  C1   C1   C  0  1  N  N  S  72.279  18.240  96.784  -0.058   0.415  -1.440  C1   IDU   2  
IDU  C2   C2   C  0  1  N  N  R  72.830  19.354  95.858  -0.665  -0.679  -0.558  C2   IDU   3  
IDU  C3   C3   C  0  1  N  N  S  74.332  19.161  95.582   0.433  -1.669  -0.159  C3   IDU   4  
IDU  C4   C4   C  0  1  N  N  R  75.112  19.348  96.886   1.559  -0.909   0.550  C4   IDU   5  
IDU  C5   C5   C  0  1  N  N  R  74.397  18.609  98.041   2.079   0.194  -0.375  C5   IDU   6  
IDU  C6   C6   C  0  1  N  N  N  75.279  17.508  98.595   3.146   0.985   0.337  C6   IDU   7  
IDU  O2   O2   O  0  1  N  N  N  72.130  19.379  94.635  -1.226  -0.089   0.616  O2   IDU   8  
IDU  O3   O3   O  0  1  N  N  N  74.772  20.060  94.623   0.950  -2.307  -1.328  O3   IDU   9  
IDU  O5   O5   O  0  1  N  N  N  72.976  18.382  98.036   1.002   1.062  -0.733  O5   IDU  10  
IDU  O61  O61  O  0  1  N  N  N  75.561  16.537  97.871   2.961   2.150   0.599  O61  IDU  11  
IDU  O6   O62  O  0  1  N  N  N  75.791  17.722  99.714   4.302   0.395   0.681  O6   IDU  12  
IDU  S    S    S  0  1  N  N  N  71.964  20.971  93.893  -2.716   0.203   0.511  S    IDU  13  
IDU  O1S  O1S  O  0  1  N  N  N  72.890  21.048  92.810  -3.059   0.958   1.665  O1S  IDU  14  
IDU  O2S  O2S  O  0  1  N  N  N  72.260  21.983  94.867  -2.942   0.662  -0.815  O2S  IDU  15  
IDU  O3S  O3S  O  0  1  N  N  N  70.607  21.050  93.419  -3.445  -1.127   0.635  O3S  IDU  16  
IDU  O1   O4   O  0  1  N  Y  N  72.525  16.961  96.152  -1.065   1.374  -1.771  O1   IDU  17  
IDU  HO4  HO1  H  0  1  N  Y  N  75.735  20.827  98.040   3.370  -1.396   1.314  HO4  IDU  18  
IDU  H1   H1   H  0  1  N  N  N  71.196  18.311  96.961   0.334  -0.031  -2.354  H1   IDU  19  
IDU  H2   H2   H  0  1  N  N  N  72.687  20.312  96.379  -1.444  -1.203  -1.112  H2   IDU  20  
IDU  H3   H3   H  0  1  N  N  N  74.501  18.144  95.197   0.020  -2.420   0.515  H3   IDU  21  
IDU  H4   H4   H  0  1  N  N  N  76.117  18.928  96.734   1.176  -0.465   1.469  H4   IDU  22  
IDU  H5   H5   H  0  1  N  N  N  74.286  19.404  98.794   2.500  -0.254  -1.275  H5   IDU  23  
IDU  HO3  HO3  H  0  1  N  Y  N  74.042  20.319  94.072   1.651  -2.949  -1.149  HO3  IDU  24  
IDU  HO6  H8   H  0  1  N  Y  N  76.416  17.035  99.913   4.956   0.943   1.136  HO6  IDU  25  
IDU  H9   H9   H  0  1  N  N  N  70.606  21.138  92.473  -4.408  -1.054   0.581  H9   IDU  26  
IDU  HO1  H10  H  0  1  N  Y  N  72.193  16.264  96.706  -0.751   2.098  -2.329  HO1  IDU  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
IDU  O4   C4   SING  N  N   1  
IDU  O4   HO4  SING  N  N   2  
IDU  C1   C2   SING  N  N   3  
IDU  C1   O5   SING  N  N   4  
IDU  C1   O1   SING  N  N   5  
IDU  C1   H1   SING  N  N   6  
IDU  C2   C3   SING  N  N   7  
IDU  C2   O2   SING  N  N   8  
IDU  C2   H2   SING  N  N   9  
IDU  C3   C4   SING  N  N  10  
IDU  C3   O3   SING  N  N  11  
IDU  C3   H3   SING  N  N  12  
IDU  C4   C5   SING  N  N  13  
IDU  C4   H4   SING  N  N  14  
IDU  C5   C6   SING  N  N  15  
IDU  C5   O5   SING  N  N  16  
IDU  C5   H5   SING  N  N  17  
IDU  C6   O61  DOUB  N  N  18  
IDU  C6   O6   SING  N  N  19  
IDU  O2   S    SING  N  N  20  
IDU  O3   HO3  SING  N  N  21  
IDU  S    O1S  DOUB  N  N  22  
IDU  S    O2S  DOUB  N  N  23  
IDU  S    O3S  SING  N  N  24  
IDU  O6   HO6  SING  N  N  25  
IDU  O3S  H9   SING  N  N  26  
IDU  O1   HO1  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
IDU  SMILES            ACDLabs               12.01  "O=C(O)C1OC(O)C(OS(=O)(=O)O)C(O)C1O"  
IDU  SMILES_CANONICAL  CACTVS                3.370  "O[C@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O"  
IDU  SMILES            CACTVS                3.370  "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O"  
IDU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "[C@@H]1([C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O"  
IDU  SMILES            "OpenEye OEToolkits"  1.7.0  "C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O"  
IDU  InChI             InChI                 1.03   "InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2+,3-,4-,6+/m1/s1"  
IDU  InChIKey          InChI                 1.03   COJBCAMFZDFGFK-TVSWGBMESA-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
IDU  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-O-sulfo-beta-L-altropyranuronic acid"  
IDU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2R,3R,4S,5R,6S)-3,4,6-trihydroxy-5-sulfooxy-oxane-2-carboxylic acid"  
#
_pdbx_chem_comp_related.comp_id            IDU
_pdbx_chem_comp_related.related_comp_id    3MK
_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  IDU  C1   3MK  C1   "Carbohydrate core"  
 2  IDU  C2   3MK  C2   "Carbohydrate core"  
 3  IDU  C3   3MK  C3   "Carbohydrate core"  
 4  IDU  C4   3MK  C4   "Carbohydrate core"  
 5  IDU  C5   3MK  C5   "Carbohydrate core"  
 6  IDU  C6   3MK  C6   "Carbohydrate core"  
 7  IDU  O4   3MK  O4   "Carbohydrate core"  
 8  IDU  O2   3MK  O2   "Carbohydrate core"  
 9  IDU  O3   3MK  O3   "Carbohydrate core"  
10  IDU  O1   3MK  O1   "Carbohydrate core"  
11  IDU  O5   3MK  O5   "Carbohydrate core"  
12  IDU  O6   3MK  O6   "Carbohydrate core"  
13  IDU  H1   3MK  H1   "Carbohydrate core"  
14  IDU  HO1  3MK  HO1  "Carbohydrate core"  
15  IDU  H2   3MK  H2   "Carbohydrate core"  
16  IDU  H3   3MK  H3   "Carbohydrate core"  
17  IDU  H4   3MK  H4   "Carbohydrate core"  
18  IDU  H5   3MK  H5   "Carbohydrate core"  
19  IDU  HO6  3MK  HO6  "Carbohydrate core"  
20  IDU  HO4  3MK  HO4  "Carbohydrate core"  
21  IDU  HO3  3MK  HO3  "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
IDU  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
IDU  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
IDU  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
IDU  "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
IDU  "Create component"          1999-07-08  RCSB  
IDU  "Modify descriptor"         2011-06-04  RCSB  
IDU  "Other modification"        2020-07-03  RCSB  
IDU  "Modify parent residue"     2020-07-17  RCSB  
IDU  "Modify synonyms"           2020-07-17  RCSB  
IDU  "Modify linking type"       2020-07-17  RCSB  
IDU  "Modify atom id"            2020-07-17  RCSB  
IDU  "Modify component atom id"  2020-07-17  RCSB  
IDU  "Modify leaving atom flag"  2020-07-17  RCSB  
##
