Chemical Components in the PDB

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HIT : Summary

Code

HIT

One-letter code

X

Molecule name

2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoic acid
OpenEye OEToolkits 1.5.0 (2S)-4-hydroxy-2,5-dimethyl-3-oxo-hexanoic acid

Formula

C8 H14 O4

Formal charge

0

Molecular weight

174.194 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H14O4/c1-4(2)6(9)7(10)5(3)8(11)12/h4-6,9H,1-3H3,(H,11,12)/t5-,6?/m0/s1

IUPAC InChI key

KNLSYHPQBMSLLE-ZBHICJROSA-N
HIT

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned