Chemical Components in the PDB

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DER : Summary

Code

DER

One-letter code

X

Molecule name

D-4-PHOSPHOERYTHRONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid
OpenEye OEToolkits 1.5.0 (2R,3S)-2,3-dihydroxy-4-phosphonooxy-butanoic acid

Formula

C4 H9 O8 P

Formal charge

0

Molecular weight

216.083 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(=O)O
SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(=O)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]([C@H](C(=O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1

IUPAC InChI key

ZCZXOHUILRHRQJ-STHAYSLISA-N
DER

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned