Chemical Components in the PDB

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2UF : Summary

Code

2UF

One-letter code

X

Molecule name

L-gulonate

Systematic names

ProgramVersionName
ACDLabs 12.01 L-gulonic acid
OpenEye OEToolkits 1.9.2 (2S,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid

Formula

C6 H12 O7

Formal charge

0

Molecular weight

196.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(O)C(O)C(O)CO
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C(C(C(C(C(C(=O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1

IUPAC InChI key

RGHNJXZEOKUKBD-QTBDOELSSA-N
2UF

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-07

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



2UF : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O6A O O1 N N N 0 -3.746 -0.392 -0.759
2 C6 C C1 N N N 0 -2.906 0.163 -0.091
3 O6B O O2 N N N 0 -3.089 1.434 0.298
4 C5 C C2 S N N 0 -1.655 -0.575 0.31
5 O5 O O3 N N N 0 -1.747 -1.936 -0.115
6 C4 C C3 S N N 0 -0.441 0.084 -0.348
7 O4 O O4 N N N 0 -0.349 1.445 0.078
8 C3 C C4 R N N 0 0.83 -0.665 0.06
9 O3 O O5 N N N 0 0.914 -0.72 1.485
10 C2 C C5 S N N 0 2.053 0.066 -0.496
11 O2 O O6 N N N 0 2.031 1.428 -0.064
12 C1 C C6 N N N 0 3.327 -0.61 0.014
13 O1 O O7 N N N 0 4.467 -0.0020 -0.596
14 H1 H H1 N N N 0 -3.909 1.864 0.02
15 H2 H H2 N N N 0 -1.544 -0.54 1.394
16 H3 H H3 N N N 0 -1.847 -2.043 -1.071
17 H4 H H4 N N N 0 -0.552 0.049 -1.432
18 H5 H H5 N N N 0 -0.248 1.552 1.034
19 H6 H H6 N N N 0 0.799 -1.678 -0.342
20 H7 H H7 N N N 0 0.945 0.148 1.911
21 H8 H H8 N N N 0 2.034 0.031 -1.585
22 H9 H H9 N N N 0 2.046 1.536 0.897
23 H10 H H10 N N N 0 3.39 -0.497 1.096
24 H11 H H11 N N N 0 3.302 -1.67 -0.239
25 H12 H H12 N N N 0 5.312 -0.382 -0.318



2UF : 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 O1 C1 O C sing 1.43 N N
2 O2 C2 O C sing 1.43 N N
3 C1 C2 C C sing 1.53 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 O4 C4 O C sing 1.43 N N
8 C4 C5 C C sing 1.53 N N
9 C5 O5 C O sing 1.43 N N
10 C5 C6 C C sing 1.51 N N
11 O6A C6 O C doub 1.21 N N
12 C6 O6B C O sing 1.34 N N
13 O6B H1 O H sing 0.97 N N
14 C5 H2 C H sing 1.09 N N
15 O5 H3 O H sing 0.97 N N
16 C4 H4 C H sing 1.09 N N
17 O4 H5 O H sing 0.97 N N
18 C3 H6 C H sing 1.09 N N
19 O3 H7 O H sing 0.97 N N
20 C2 H8 C H sing 1.09 N N
21 O2 H9 O H sing 0.97 N N
22 C1 H10 C H sing 1.09 N N
23 C1 H11 C H sing 1.09 N N
24 O1 H12 O H sing 0.97 N N



2UF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2UF 4pbq Open in New Window Bound ligand 3 1