Chemical Components in the PDB

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CAX : Summary

Code

CAX

One-letter code

X

Molecule name

(2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE

Synonyms

(2S,4S)-ALPHA-CAMPHOLINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone
OpenEye OEToolkits 1.5.0 (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethyl-cyclopentan-1-one

Formula

C10 H18 O3

Formal charge

0

Molecular weight

186.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(C)C(C)(C)C(CC(O)O)C1
SMILES CACTVS 3.341 C[CH]1C(=O)C[CH](CC(O)O)C1(C)C
SMILES OpenEye OEToolkits 1.5.0 CC1C(=O)CC(C1(C)C)CC(O)O
Canonical SMILES CACTVS 3.341 C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C(=O)C[C@H](C1(C)C)CC(O)O

IUPAC InChI

InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1

IUPAC InChI key

KAXFPJKKGITBPU-RQJHMYQMSA-N
CAX

wwPDB Information

Atom count

31 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned