Chemical Components in the PDB

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A1H10 : Summary

Code

A1H10

One-letter code

X

Molecule name

2-O-sulfo-beta-D-glucopyranuronic acid

Synonyms

O2-SULFO-GLUCURONIC ACID
2-O-sulfo-beta-D-glucuronic acid
2-O-sulfo-D-glucuronic acid
2-O-sulfo-glucuronic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,6-tris(oxidanyl)-5-sulfooxy-oxane-2-carboxylic acid

Formula

C6 H10 O10 S

Formal charge

0

Molecular weight

274.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O

IUPAC InChI

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+/m0/s1

IUPAC InChI key

COJBCAMFZDFGFK-AZLKCVHYSA-N
A1H10

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

Yes

Standard parent

BDP

Defined at

2024-01-09

Last modified at

2024-07-12

Status

Released

Obsoleted

Not Assigned



A1H10 : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 R N N 0 -0.039 1.116 -0.686
2 C2 C C2 R N N 0 0.549 -0.177 -0.114
3 C3 C C3 S N N 0 -0.399 -1.34 -0.422
4 C4 C C4 S N N 0 -1.781 -1.024 0.157
5 C5 C C5 S N N 0 -2.28 0.302 -0.425
6 C6 C C6 N N N 0 -3.613 0.649 0.185
7 O2 O O1 N N N 0 1.822 -0.428 -0.712
8 O3 O O2 N N N 0 0.105 -2.538 0.172
9 O4 O O3 N N N 0 -2.693 -2.07 -0.185
10 O5 O O4 N N N 0 -1.337 1.334 -0.13
11 O6A O O5 N N N 0 -3.721 1.63 0.882
12 O6B O O6 N N N 0 -4.681 -0.131 -0.047
13 S S S1 N N N 0 3.001 0.088 0.101
14 O1S O O7 N N N 0 4.151 -0.061 -0.72
15 O2S O O8 N N N 0 2.595 1.334 0.65
16 O3S O O9 N N N 0 3.186 -0.86 1.277
17 O1 O O10 N N Y 0 0.813 2.214 -0.355
18 H1 H H1 N N N 0 -0.117 1.031 -1.77
19 H2 H H2 N N N 0 0.667 -0.077 0.965
20 H3 H H3 N N N 0 -0.476 -1.472 -1.501
21 H4 H H4 N N N 0 -1.712 -0.941 1.242
22 H5 H H5 N N N 0 -2.388 0.206 -1.506
23 HO3 H H6 N N N 0 -0.447 -3.316 0.017
24 HO4 H H7 N N N 0 -3.59 -1.935 0.15
25 HO6B H H9 N N N 0 -5.515 0.133 0.365
26 HO1 H H10 N N N 0 0.501 3.068 -0.686
27 H8 H H8 N N N 0 3.917 -0.621 1.864



A1H10 : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6B C6 O C sing 1.34 N N
2 O6A C6 O C doub 1.21 N N
3 C6 C5 C C sing 1.51 N N
4 C5 C4 C C sing 1.53 N N
5 C5 O5 C O sing 1.43 N N
6 O4 C4 O C sing 1.43 N N
7 C4 C3 C C sing 1.53 N N
8 O5 C1 O C sing 1.43 N N
9 C3 O3 C O sing 1.43 N N
10 C3 C2 C C sing 1.53 N N
11 C1 C2 C C sing 1.53 N N
12 C2 O2 C O sing 1.43 N N
13 O2 S O S sing 1.52 N N
14 O1S S O S doub 1.42 N N
15 O2S S O S doub 1.42 N N
16 S O3S S O sing 1.52 N N
17 C1 O1 C O sing 1.43 N N
18 C1 H1 C H sing 1.09 N N
19 C2 H2 C H sing 1.09 N N
20 C3 H3 C H sing 1.09 N N
21 C4 H4 C H sing 1.09 N N
22 C5 H5 C H sing 1.09 N N
23 O3 HO3 O H sing 0.97 N N
24 O4 HO4 O H sing 0.97 N N
25 O6B HO6B O H sing 0.97 N N
26 O1 HO1 O H sing 0.97 N N
27 O3S H8 O H sing 0.97 N N



A1H10 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1H10 9eq7 Open in New Window s 52 1