Chemical Components in the PDB

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T6T : Summary

Code

T6T

One-letter code

X

Molecule name

alpha-D-tagatopyranose

Synonyms

alpha-D-tagatose
D-tagatose
tagatose

Systematic names

ProgramVersionName
ACDLabs 12.01 alpha-D-tagatopyranose
OpenEye OEToolkits 2.0.6 (2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

Formula

C6 H12 O6

Formal charge

0

Molecular weight

180.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(OCC(C1O)O)(CO)O
SMILES CACTVS 3.385 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 C1C(C(C(C(O1)(CO)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O

IUPAC InChI

InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

IUPAC InChI key

LKDRXBCSQODPBY-VANKVMQKSA-N
T6T

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-13

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



T6T : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O4 N N N 0 -0.066 1.714 -1.075
2 C3 C C4 S N N 0 0.0 1.117 0.221
3 C4 C C3 S N N 0 -1.354 0.487 0.565
4 O4 O O3 N N N 0 -2.376 1.482 0.489
5 C5 C C2 R N N 0 -1.652 -0.633 -0.437
6 O5 O O2 N N N 0 -2.878 -1.276 -0.084
7 C6 C C1 N N N 0 -0.511 -1.653 -0.405
8 O6 O O5 N N N 0 0.722 -0.997 -0.702
9 C2 C C5 S N N 0 1.077 0.028 0.228
10 O2 O O5' N N Y 0 1.179 -0.532 1.539
11 C1 C C6 N N N 0 2.421 0.638 -0.172
12 O1 O O6 N N N 0 3.426 -0.377 -0.166
13 HO3 H HO4 N N Y 0 -0.729 2.414 -1.152
14 H3 H HAF N N N 0 0.247 1.878 0.962
15 H4 H H3 N N N 0 -1.319 0.074 1.573
16 HO4 H HO3 N N Y 0 -3.262 1.152 0.694
17 H5 H H2 N N N 0 -1.736 -0.212 -1.439
18 HO5 H HO2 N N Y 0 -3.13 -1.997 -0.677
19 H61 H H11 N N N 0 -0.454 -2.103 0.586
20 H62 H H12 N N N 0 -0.698 -2.43 -1.146
21 HO2 H HO5' N N Y 0 1.844 -1.23 1.617
22 H11 H H61 N N N 0 2.343 1.066 -1.172
23 H12 H H62 N N N 0 2.691 1.421 0.537
24 HO1 H HO6 N N Y 0 4.307 -0.062 -0.411



T6T : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4 C4 O C sing 1.43 N N
2 C4 C3 C C sing 1.53 N N
3 C4 C5 C C sing 1.53 N N
4 O2 C2 O C sing 1.43 N N
5 O5 C5 O C sing 1.43 N N
6 C3 C2 C C sing 1.53 N N
7 C3 O3 C O sing 1.43 N N
8 C5 C6 C C sing 1.53 N N
9 C2 C1 C C sing 1.53 N N
10 C2 O6 C O sing 1.43 N N
11 O1 C1 O C sing 1.43 N N
12 C6 O6 C O sing 1.43 N N
13 O3 HO3 O H sing 0.97 N N
14 C3 H3 C H sing 1.09 N N
15 C4 H4 C H sing 1.09 N N
16 O4 HO4 O H sing 0.97 N N
17 C5 H5 C H sing 1.09 N N
18 O5 HO5 O H sing 0.97 N N
19 C6 H61 C H sing 1.09 N N
20 C6 H62 C H sing 1.09 N N
21 O2 HO2 O H sing 0.97 N N
22 C1 H11 C H sing 1.09 N N
23 C1 H12 C H sing 1.09 N N
24 O1 HO1 O H sing 0.97 N N



T6T : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
T6T 5ci5 Open in New Window Bound ligand 2 1
T6T 5dkv Open in New Window Bound ligand 4 1