Chemical Components in the PDB

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TLZ : Summary

Code

TLZ

One-letter code

X

Molecule name

D-altritol

Synonyms

D-talitol

Systematic names

ProgramVersionName
ACDLabs 12.01 D-altritol
OpenEye OEToolkits 1.7.6 (2R,3R,4S,5R)-hexane-1,2,3,4,5,6-hexol

Formula

C6 H14 O6

Formal charge

0

Molecular weight

182.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(O)CO)C(O)C(O)CO
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.7.6 C(C(C(C(C(CO)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1

IUPAC InChI key

FBPFZTCFMRRESA-KAZBKCHUSA-N
TLZ

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



TLZ : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O6 O O6 N N N 0 -4.306 0.049 0.204
2 C6 C C6 N N N 0 -3.084 0.596 -0.294
3 C5 C C5 R N N 0 -1.901 -0.164 0.309
4 O5 O O5 N N N 0 -1.923 -1.518 -0.149
5 C4 C C4 R N N 0 -0.593 0.5 -0.125
6 O4 O O4 N N N 0 -0.572 1.853 0.333
7 C3 C C3 S N N 0 0.589 -0.261 0.478
8 O3 O O3 N N N 0 0.568 -1.615 0.02
9 C2 C C2 R N N 0 1.898 0.403 0.044
10 O2 O O2 N N N 0 1.94 0.485 -1.382
11 C1 C C1 N N N 0 3.081 -0.429 0.542
12 O1 O O1 N N N 0 4.302 0.25 0.239
13 H1 H H1 N N N 0 -5.1 0.484 -0.137
14 H2 H H2 N N N 0 -3.06 0.504 -1.38
15 H3 H H3 N N N 0 -3.018 1.649 -0.017
16 H4 H H4 N N N 0 -1.975 -0.147 1.396
17 H5 H H5 N N N 0 -1.862 -1.61 -1.109
18 H6 H H6 N N N 0 -0.52 0.482 -1.212
19 H7 H H7 N N N 0 -0.633 1.945 1.293
20 H8 H H8 N N N 0 0.516 -0.244 1.565
21 H12 H H12 N N N 0 3.0 -0.566 1.621
22 H9 H H9 N N N 0 0.629 -1.707 -0.94
23 H10 H H10 N N N 0 1.954 1.406 0.468
24 H11 H H11 N N N 0 1.894 -0.373 -1.827
25 H13 H H13 N N N 0 3.075 -1.401 0.051
26 H14 H H14 N N N 0 5.096 -0.22 0.527



TLZ : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.43 N N
2 C1 C2 C C sing 1.53 N N
3 O2 C2 O C sing 1.43 N N
4 C2 C3 C C sing 1.53 N N
5 O3 C3 O C sing 1.43 N N
6 C3 C4 C C sing 1.53 N N
7 C4 O4 C O sing 1.43 N N
8 C4 C5 C C sing 1.53 N N
9 C6 C5 C C sing 1.53 N N
10 C6 O6 C O sing 1.43 N N
11 C5 O5 C O sing 1.43 N N
12 O6 H1 O H sing 0.97 N N
13 C6 H2 C H sing 1.09 N N
14 C6 H3 C H sing 1.09 N N
15 C5 H4 C H sing 1.09 N N
16 O5 H5 O H sing 0.97 N N
17 C4 H6 C H sing 1.09 N N
18 O4 H7 O H sing 0.97 N N
19 C3 H8 C H sing 1.09 N N
20 O3 H9 O H sing 0.97 N N
21 C2 H10 C H sing 1.09 N N
22 O2 H11 O H sing 0.97 N N
23 C1 H12 C H sing 1.09 N N
24 C1 H13 C H sing 1.09 N N
25 O1 H14 O H sing 0.97 N N



TLZ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
TLZ 4ry9 Open in New Window Bound ligand 2 1
TLZ 4xsm Open in New Window Bound ligand 4 1