Chemical Components in the PDB

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SHO : Summary

Code

SHO

One-letter code

X

Molecule name

5-HYDROXYLAEVULINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-hydroxypentanoic acid
OpenEye OEToolkits 1.5.0 5-hydroxypentanoic acid

Formula

C5 H10 O3

Formal charge

0

Molecular weight

118.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCO
SMILES CACTVS 3.341 OCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CCO)CC(=O)O
Canonical SMILES CACTVS 3.341 OCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCO)CC(=O)O

IUPAC InChI

InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)

IUPAC InChI key

PHOJOSOUIAQEDH-UHFFFAOYSA-N
SHO

wwPDB Information

Atom count

18 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned