Chemical Components in the PDB

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1K6 : Summary

Code

1K6

One-letter code

X

Molecule name

(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid
OpenEye OEToolkits 1.7.6 (2R,3S,4S)-3-methanoyl-4-methyl-2-oxidanyl-hexanoic acid

Formula

C8 H14 O4

Formal charge

0

Molecular weight

174.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(C=O)C(CC)C
SMILES CACTVS 3.370 CC[CH](C)[CH](C=O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C=O)C(C(=O)O)O
Canonical SMILES CACTVS 3.370 CC[C@H](C)[C@H](C=O)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@H](C=O)[C@H](C(=O)O)O

IUPAC InChI

InChI=1S/C8H14O4/c1-3-5(2)6(4-9)7(10)8(11)12/h4-7,10H,3H2,1-2H3,(H,11,12)/t5-,6-,7+/m0/s1

IUPAC InChI key

XJNPFECBRCIGIN-LYFYHCNISA-N

Is part of

1KR
1K6

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

2013-03-01

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned