Chemical Components in the PDB

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TEU : Summary

Code

TEU

One-letter code

X

Molecule name

1-O-alpha-D-glucopyranosyl-D-fructose

Systematic names

ProgramVersionName
ACDLabs 12.01 1-O-alpha-D-glucopyranosyl-D-fructose
OpenEye OEToolkits 1.7.6 (3S,4R,5R)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(oxidanyl)hexan-2-on e

Formula

C12 H22 O11

Formal charge

0

Molecular weight

342.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)CO
SMILES CACTVS 3.370 OC[CH](O)[CH](O)[CH](O)C(=O)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)OCC(=O)C(C(C(CO)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2/t4-,6-,7-,8-,9-,10+,11-,12+/m1/s1

IUPAC InChI key

NMELTECMHKKXLF-DGQJZECASA-N
TEU

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2012-10-04

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



TEU : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 1.217 1.104 0.4
2 C1' C C1' N N N 0 -0.125 0.945 0.864
3 C2' C C2' N N N 0 -1.081 1.482 -0.171
4 O2' O O2' N N N 0 -0.656 1.951 -1.199
5 C3' C C3' S N N 0 -2.566 1.432 0.078
6 O3' O O3' N N N 0 -3.234 2.291 -0.849
7 C4' C C4' R N N 0 -3.067 -0.002 -0.104
8 O4' O O4' N N N 0 -2.69 -0.477 -1.398
9 C5' C C5' R N N 0 -4.591 -0.031 0.025
10 O5' O O5' N N N 0 -4.968 0.444 1.319
11 C6' C C6' N N N 0 -5.091 -1.465 -0.157
12 O6' O O6' N N N 0 -6.52 -1.476 -0.152
13 C1 C C1 S N N 0 2.207 0.624 1.311
14 C2 C C2 R N N 0 3.595 1.063 0.836
15 O2 O O2 N N N 0 3.633 2.487 0.725
16 C3 C C3 S N N 0 3.879 0.435 -0.532
17 O3 O O3 N N N 0 5.2 0.782 -0.952
18 C4 C C4 S N N 0 3.759 -1.087 -0.418
19 O4 O O4 N N N 0 3.951 -1.68 -1.704
20 C5 C C5 R N N 0 2.365 -1.444 0.106
21 O5 O O5 N N N 0 2.153 -0.803 1.366
22 C6 C C6 N N N 0 2.257 -2.96 0.28
23 O6 O O6 N N N 0 0.922 -3.302 0.658
24 H1A H H1 N N N 0 -0.329 -0.112 1.033
25 H2A H H2 N N N 0 -0.255 1.494 1.797
26 H3A H H3 N N N 0 -2.776 1.763 1.095
27 H4A H H4 N N N 0 -3.092 2.055 -1.776
28 H5A H H5 N N N 0 -2.625 -0.641 0.66
29 H6 H H6 N N N 0 -3.048 0.045 -2.129
30 H7 H H7 N N N 0 -5.033 0.608 -0.739
31 H8 H H8 N N N 0 -4.61 -0.078 2.05
32 H9 H H9 N N N 0 -4.728 -1.859 -1.107
33 H10 H H10 N N N 0 -4.72 -2.086 0.659
34 H11 H H11 N N N 0 -6.907 -2.355 -0.264
35 H1 H H12 N N N 0 2.017 1.033 2.303
36 H2 H H13 N N N 0 4.347 0.733 1.552
37 HO2 H H14 N N Y 0 3.456 2.951 1.554
38 H3 H H15 N N N 0 3.157 0.804 -1.26
39 HO3 H H16 N N Y 0 5.348 1.734 -1.039
40 H4 H H17 N N N 0 4.514 -1.462 0.273
41 HO4 H H18 N N Y 0 4.813 -1.491 -2.099
42 H5 H H19 N N N 0 1.612 -1.105 -0.605
43 H61 H H20 N N N 0 2.507 -3.452 -0.66
44 H62 H H21 N N N 0 2.95 -3.286 1.056
45 HO6 H H22 N N Y 0 0.781 -4.25 0.786



TEU : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6' C6' O C sing 1.43 N N
2 C6' C5' C C sing 1.53 N N
3 O4 C4 O C sing 1.43 N N
4 O3 C3 O C sing 1.43 N N
5 C5' O5' C O sing 1.43 N N
6 C5' C4' C C sing 1.53 N N
7 O4' C4' O C sing 1.43 N N
8 C4 C3 C C sing 1.53 N N
9 C4 C5 C C sing 1.53 N N
10 C4' C3' C C sing 1.53 N N
11 C3 C2 C C sing 1.53 N N
12 O6 C6 O C sing 1.43 N N
13 C5 C6 C C sing 1.53 N N
14 C5 O5 C O sing 1.43 N N
15 C3' O3' C O sing 1.43 N N
16 C3' C2' C C sing 1.51 N N
17 C2 O2 C O sing 1.43 N N
18 C2 C1 C C sing 1.53 N N
19 O5 C1 O C sing 1.43 N N
20 C1' C2' C C sing 1.51 N N
21 C1' O1 C O sing 1.43 N N
22 C2' O2' C O doub 1.21 N N
23 C1 O1 C O sing 1.43 N N
24 C1' H1A C H sing 1.09 N N
25 C1' H2A C H sing 1.09 N N
26 C3' H3A C H sing 1.09 N N
27 O3' H4A O H sing 0.97 N N
28 C4' H5A C H sing 1.09 N N
29 O4' H6 O H sing 0.97 N N
30 C5' H7 C H sing 1.09 N N
31 O5' H8 O H sing 0.97 N N
32 C6' H9 C H sing 1.09 N N
33 C6' H10 C H sing 1.09 N N
34 O6' H11 O H sing 0.97 N N
35 C1 H1 C H sing 1.09 N N
36 C2 H2 C H sing 1.09 N N
37 O2 HO2 O H sing 0.97 N N
38 C3 H3 C H sing 1.09 N N
39 O3 HO3 O H sing 0.97 N N
40 C4 H4 C H sing 1.09 N N
41 O4 HO4 O H sing 0.97 N N
42 C5 H5 C H sing 1.09 N N
43 C6 H61 C H sing 1.09 N N
44 C6 H62 C H sing 1.09 N N
45 O6 HO6 O H sing 0.97 N N



TEU : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
TEU 4h8u Open in New Window Bound ligand 1 1
TEU 4h8v Open in New Window Bound ligand 2 1