Chemical Components in the PDB

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CAH : Summary

Code

CAH

One-letter code

X

Molecule name

5-EXO-HYDROXYCAMPHOR

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
OpenEye OEToolkits 1.5.0 (1R,3R,4R)-3-hydroxy-1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-one

Formula

C10 H16 O2

Formal charge

0

Molecular weight

168.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1CC2C(C)(C1(CC2O)C)C
SMILES CACTVS 3.341 CC1(C)[CH]2CC(=O)[C]1(C)C[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC1(C2CC(=O)C1(CC2O)C)C
Canonical SMILES CACTVS 3.341 CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@H]2CC(=O)[C@@]1(C[C@H]2O)C)C

IUPAC InChI

InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1

IUPAC InChI key

DJQYBVLXBVJHMU-PJKMHFRUSA-N
CAH

wwPDB Information

Atom count

28 (12 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