Chemical Components in the PDB

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HLE : Summary

Code

HLE

One-letter code

X

Molecule name

3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide
OpenEye OEToolkits 1.5.0 (2S,3R)-N,2-dihydroxy-3-methanoyl-5-methyl-hexanamide

Formula

C8 H15 N O4

Formal charge

0

Molecular weight

189.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NO)C(O)C(C=O)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](C=O)[CH](O)C(=O)NO
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C=O)C(C(=O)NO)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C=O)[C@@H](C(=O)NO)O

IUPAC InChI

InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1

IUPAC InChI key

YVDHZNIQWHUORH-BQBZGAKWSA-N
HLE

wwPDB Information

Atom count

28 (13 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

2011-06-04

Status

Released

Obsoleted

Not Assigned