Chemical Components in the PDB

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SHF : Summary

Code

SHF

One-letter code

X

Molecule name

LAEVULINIC ACID

Synonyms

LEVULINIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 4-oxopentanoic acid
OpenEye OEToolkits 1.7.6 4-oxidanylidenepentanoic acid

Formula

C5 H8 O3

Formal charge

0

Molecular weight

116.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)CCC(=O)O
SMILES CACTVS 3.370 CC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)CCC(=O)O
Canonical SMILES CACTVS 3.370 CC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

IUPAC InChI key

JOOXCMJARBKPKM-UHFFFAOYSA-N
SHF

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-12-22

Status

Released

Obsoleted

Not Assigned