Chemical Components in the PDB

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DXL : Summary

Code

DXL

One-letter code

X

Molecule name

D-xylaric acid

Systematic names

ProgramVersionName
ACDLabs 12.01 D-xylaric acid
OpenEye OEToolkits 1.7.0 (2R,4S)-2,3,4-trihydroxypentanedioic acid

Formula

C5 H8 O7

Formal charge

0

Molecular weight

180.113 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(O)C(O)C(=O)O
SMILES CACTVS 3.370 O[CH]([CH](O)C(O)=O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(C(C(=O)O)O)(C(C(=O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]([C@@H](O)C(O)=O)[C@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t1-,2-,3+

IUPAC InChI key

NPTTZSYLTYJCPR-FFEAPLRNSA-N
DXL

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned