Chemical Components in the PDB

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SOR : Summary

Code

SOR

One-letter code

X

Molecule name

sorbitol

Synonyms

D-sorbitol
D-glucitol

Systematic names

ProgramVersionName
ACDLabs 10.04 D-glucitol
OpenEye OEToolkits 1.5.0 (2S,3R,4R,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 10.04 OC(C(O)CO)C(O)C(O)CO
SMILES CACTVS 3.341 OC[CH](O)[CH](O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(C(CO)O)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 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-JGWLITMVSA-N
SOR

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



SOR : 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 C1 C C1 N N N 0 0.801 -0.015 3.058
2 C2 C C2 S N N 0 -0.049 0.463 1.88
3 C3 C C3 R N N 0 0.547 -0.061 0.573
4 C4 C C4 R N N 0 -0.303 0.417 -0.604
5 C5 C C5 R N N 0 0.293 -0.106 -1.912
6 C6 C C6 N N N 0 -0.557 0.371 -3.089
7 O1 O O1 N N N 0 0.243 0.474 4.279
8 O2 O O2 N N N 0 -1.383 -0.028 2.025
9 O3 O O3 N N N 0 0.566 -1.489 0.597
10 O4 O O4 N N N 0 -1.637 -0.074 -0.459
11 O5 O O5 N N N 0 1.627 0.385 -2.057
12 O6 O O6 N N N 0 0.0 -0.118 -4.31
13 H11 H H11 N N N 0 1.818 0.36 2.947
14 H12 H H12 N N N 0 0.816 -1.105 3.076
15 H2 H H2 N N N 0 -0.064 1.553 1.861
16 H3 H H3 N N N 0 1.564 0.314 0.462
17 H4 H H4 N N N 0 -0.318 1.507 -0.623
18 H5 H H5 N N N 0 0.308 -1.196 -1.893
19 H61 H H61 N N N 0 -1.574 -0.0030 -2.978
20 H62 H H62 N N N 0 -0.572 1.461 -3.108
21 HO1 H HO1 N N N 0 0.808 0.151 4.994
22 HO2 H HO2 N N N 0 -1.325 -0.994 2.037
23 HO3 H HO3 N N N 0 -0.35 -1.78 0.696
24 HO4 H HO4 N N N 0 -1.579 -1.039 -0.447
25 HO5 H HO5 N N N 0 1.569 1.35 -2.069
26 HO6 H HO6 N N N 0 -0.564 0.205 -5.025



SOR : 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 C1 C2 C C sing 1.53 N N
2 C1 O1 C O sing 1.43 N N
3 C1 H11 C H sing 1.09 N N
4 C1 H12 C H sing 1.09 N N
5 C2 C3 C C sing 1.53 N N
6 C2 O2 C O sing 1.43 N N
7 C2 H2 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 O3 C O sing 1.43 N N
10 C3 H3 C H sing 1.09 N N
11 C4 C5 C C sing 1.53 N N
12 C4 O4 C O sing 1.43 N N
13 C4 H4 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 O5 C O sing 1.43 N N
16 C5 H5 C H sing 1.09 N N
17 C6 O6 C O sing 1.43 N N
18 C6 H61 C H sing 1.09 N N
19 C6 H62 C H sing 1.09 N N
20 O1 HO1 O H sing 0.97 N N
21 O2 HO2 O H sing 0.97 N N
22 O3 HO3 O H sing 0.97 N N
23 O4 HO4 O H sing 0.97 N N
24 O5 HO5 O H sing 0.97 N N
25 O6 HO6 O H sing 0.97 N N



SOR : Used in PDB Entries

Total Number of PDB Entries: 21
Ligand Code PDB Entry ID Type Total Distinct
SOR 1d8c Open in New Window Bound ligand 1 1
SOR 1fqa Open in New Window s 1 1
SOR 1fqb Open in New Window s 1 1
SOR 1xih Open in New Window Bound ligand 1 1
SOR 2dxr Open in New Window Bound ligand 2 1
SOR 2vft Open in New Window Bound ligand 1 1
SOR 2xin Open in New Window Bound ligand 4 1
SOR 3brf Open in New Window Bound ligand 2 1
SOR 3xim Open in New Window Bound ligand 4 1
SOR 4dvo Open in New Window Bound ligand 1 1
SOR 4xia Open in New Window Bound ligand 2 1
SOR 5a06 Open in New Window Bound ligand 19 1
SOR 5jo9 Open in New Window Bound ligand 1 1
SOR 5k4p Open in New Window Bound ligand 1 1
SOR 5m6g Open in New Window Bound ligand 1 1
SOR 5nha Open in New Window Bound ligand 4 1
SOR 5xim Open in New Window Bound ligand 4 1
SOR 6bjd Open in New Window Bound ligand 1 1
SOR 6fk2 Open in New Window s 1 1
SOR 6pej Open in New Window Bound ligand 4 1
SOR 6x39 Open in New Window Bound ligand 1 1