data_A1H1V
# 
_chem_comp.id                                    A1H1V 
_chem_comp.name                                  "3-O-sulfo-alpha-L-idopyranuronic acid" 
_chem_comp.type                                  "L-saccharide, alpha linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               IDR 
_chem_comp.pdbx_synonyms                         "O3-SULFO-GLUCURONIC ACID; 3-O-sulfo-alpha-L-iduronic acid; 3-O-sulfo-L-iduronic acid; 3-O-sulfo-iduronic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_chem_comp.pdbx_modified_date                    2024-07-12 
_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                     A1H1V 
_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        8RLS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1H1V C4   C1  C 0 1 N N R N N N 218.687 214.332 207.265 0.968  0.510  -0.863 C4  A1H1V 1  
A1H1V C5   C2  C 0 1 N N R N N N 219.336 213.340 206.309 1.731  0.361  0.456  C5  A1H1V 2  
A1H1V C6   C3  C 0 1 N N N N N N 220.682 212.850 206.785 3.114  0.940  0.304  C6  A1H1V 3  
A1H1V C1   C4  C 0 1 N N R N N N 218.348 214.397 204.385 0.567  -1.666 0.989  C7  A1H1V 4  
A1H1V C2   C5  C 0 1 N N R N N N 217.520 215.327 205.266 -0.245 -1.599 -0.310 C20 A1H1V 5  
A1H1V C3   C6  C 0 1 N N S N N N 217.348 214.793 206.691 -0.415 -0.133 -0.720 C21 A1H1V 6  
A1H1V O2   O1  O 0 1 N N N N N N 218.124 216.616 205.307 0.446  -2.306 -1.342 O20 A1H1V 7  
A1H1V O3   O2  O 0 1 N N N N N N 216.435 213.674 206.653 -1.163 0.559  0.282  O21 A1H1V 8  
A1H1V O22  O3  O 0 1 N N N N N N 216.906 212.446 208.760 -3.245 -0.734 0.276  O22 A1H1V 9  
A1H1V O23  O4  O 0 1 N N N N N N 214.883 212.007 207.481 -3.204 1.520  0.966  O23 A1H1V 10 
A1H1V O24  O5  O 0 1 N N N N N N 215.099 214.056 208.738 -2.783 0.853  -1.406 O24 A1H1V 11 
A1H1V O4   O6  O 0 1 N N N N N N 219.532 215.481 207.403 1.691  -0.142 -1.909 O4  A1H1V 12 
A1H1V O6A  O7  O 0 1 N N N N N N 221.142 211.949 205.977 4.082  0.221  0.381  O5  A1H1V 13 
A1H1V O6B  O8  O 0 1 N N N N N N 221.550 213.939 207.048 3.271  2.255  0.083  O6  A1H1V 14 
A1H1V O5   O9  O 0 1 N N N N N N 219.545 213.996 205.049 1.828  -1.023 0.795  O7  A1H1V 15 
A1H1V S1   S1  S 0 1 N N N N N N 215.851 212.967 207.934 -2.656 0.641  -0.006 S1  A1H1V 16 
A1H1V H4   H1  H 0 1 N N N N N N 218.521 213.849 208.239 0.855  1.567  -1.102 H1  A1H1V 17 
A1H1V H2   H2  H 0 1 N N N N N N 218.665 212.478 206.180 1.199  0.893  1.245  H2  A1H1V 18 
A1H1V H1   H3  H 0 1 N N N N N N 218.632 214.974 203.493 0.729  -2.709 1.263  H3  A1H1V 19 
A1H1V H6   H5  H 0 1 N N N N N N 216.519 215.412 204.817 -1.224 -2.052 -0.151 H5  A1H1V 20 
A1H1V H3   H6  H 0 1 N N N N N N 216.941 215.593 207.327 -0.942 -0.080 -1.673 H6  A1H1V 21 
A1H1V HO2  H7  H 0 1 N Y N N N N 217.605 217.192 205.857 0.594  -3.241 -1.147 H7  A1H1V 22 
A1H1V HO4  H8  H 0 1 N Y N N N N 219.129 216.101 207.999 2.579  0.214  -2.054 H8  A1H1V 23 
A1H1V HO6B H10 H 0 1 N N N N N N 222.361 213.822 206.567 4.177  2.580  -0.008 H10 A1H1V 24 
A1H1V O1   O10 O 0 1 N Y N N N N 217.553 213.325 203.981 -0.150 -1.005 2.033  O1  A1H1V 25 
A1H1V H5   H4  H 0 1 N N N N N N 216.897 212.887 209.601 -4.198 -0.792 0.123  H4  A1H1V 26 
A1H1V HO1  H9  H 0 1 N N N N N N 216.774 213.653 203.547 0.306  -1.007 2.886  H9  A1H1V 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 
A1H1V C1  O5   SING N N 1  
A1H1V C1  C2   SING N N 2  
A1H1V O5  C5   SING N N 3  
A1H1V C2  O2   SING N N 4  
A1H1V C2  C3   SING N N 5  
A1H1V O6A C6   DOUB N N 6  
A1H1V C5  C6   SING N N 7  
A1H1V C5  C4   SING N N 8  
A1H1V O3  C3   SING N N 9  
A1H1V O3  S1   SING N N 10 
A1H1V C3  C4   SING N N 11 
A1H1V C6  O6B  SING N N 12 
A1H1V C4  O4   SING N N 13 
A1H1V O23 S1   DOUB N N 14 
A1H1V S1  O24  DOUB N N 15 
A1H1V S1  O22  SING N N 16 
A1H1V C4  H4   SING N N 17 
A1H1V C5  H2   SING N N 18 
A1H1V C1  H1   SING N N 19 
A1H1V C2  H6   SING N N 20 
A1H1V C3  H3   SING N N 21 
A1H1V O2  HO2  SING N N 22 
A1H1V O4  HO4  SING N N 23 
A1H1V O6B HO6B SING N N 24 
A1H1V C1  O1   SING N N 25 
A1H1V O22 H5   SING N N 26 
A1H1V 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 
A1H1V InChI            InChI                1.06  "InChI=1S/C6H10O10S/c7-1-3(16-17(12,13)14)2(8)6(11)15-4(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2+,3-,4+,6+/m0/s1" 
A1H1V InChIKey         InChI                1.06  DUBHWJMYQMPMAY-ZGFJKJOTSA-N                                                                                               
A1H1V SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1O[C@H]([C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(O)=O"                                                              
A1H1V SMILES           CACTVS               3.385 "O[CH]1O[CH]([CH](O)[CH](O[S](O)(=O)=O)[CH]1O)C(O)=O"                                                                     
A1H1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C@@H]1([C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O)O)OS(=O)(=O)O)O"                                                             
A1H1V SMILES           "OpenEye OEToolkits" 2.0.7 "C1(C(C(C(OC1C(=O)O)O)O)OS(=O)(=O)O)O"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H1V 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5,6-tris(oxidanyl)-4-sulfooxy-oxane-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1V "Create component" 2024-01-09 PDBE 
A1H1V "Initial release"  2024-07-17 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 A1H1V "O3-SULFO-GLUCURONIC ACID"        PDB ? 
2 A1H1V "3-O-sulfo-alpha-L-iduronic acid" PDB ? 
3 A1H1V "3-O-sulfo-L-iduronic acid"       PDB ? 
4 A1H1V "3-O-sulfo-iduronic acid"         PDB ? 
# 
_pdbx_chem_comp_related.comp_id             A1H1V 
_pdbx_chem_comp_related.related_comp_id     IDR 
_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  A1H1V C4   IDR C4   "Carbohydrate core" 
2  A1H1V C5   IDR C5   "Carbohydrate core" 
3  A1H1V C6   IDR C6   "Carbohydrate core" 
4  A1H1V C1   IDR C1   "Carbohydrate core" 
5  A1H1V C2   IDR C2   "Carbohydrate core" 
6  A1H1V C3   IDR C3   "Carbohydrate core" 
7  A1H1V O2   IDR O2   "Carbohydrate core" 
8  A1H1V O3   IDR O3   "Carbohydrate core" 
9  A1H1V O4   IDR O4   "Carbohydrate core" 
10 A1H1V O6A  IDR O6A  "Carbohydrate core" 
11 A1H1V O6B  IDR O6B  "Carbohydrate core" 
12 A1H1V O5   IDR O5   "Carbohydrate core" 
13 A1H1V H4   IDR H4   "Carbohydrate core" 
14 A1H1V H2   IDR H5   "Carbohydrate core" 
15 A1H1V H1   IDR H1   "Carbohydrate core" 
16 A1H1V H6   IDR H2   "Carbohydrate core" 
17 A1H1V H3   IDR H3   "Carbohydrate core" 
18 A1H1V HO2  IDR HO2  "Carbohydrate core" 
19 A1H1V HO4  IDR HO4  "Carbohydrate core" 
20 A1H1V HO6B IDR HO6B "Carbohydrate core" 
21 A1H1V O1   IDR O1   "Carbohydrate core" 
22 A1H1V HO1  IDR HO1  "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 
A1H1V "CARBOHYDRATE ISOMER"                 L        PDB ? 
A1H1V "CARBOHYDRATE RING"                   pyranose PDB ? 
A1H1V "CARBOHYDRATE ANOMER"                 alpha    PDB ? 
A1H1V "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose   PDB ? 
# 
