Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ADO : Summary

Code

ADO

One-letter code

X

Molecule name

ADAMANTANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1r,3r,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-2-one
OpenEye OEToolkits 1.5.0 adamantan-2-one

Formula

C10 H14 O

Formal charge

0

Molecular weight

150.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C2CC3CC1CC(C2)C3
SMILES CACTVS 3.341 O=C1C2CC3CC(C2)CC1C3
SMILES OpenEye OEToolkits 1.5.0 C1C2CC3CC1CC(C2)C3=O
Canonical SMILES CACTVS 3.341 O=C1C2CC3CC(C2)CC1C3
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C2CC3CC1CC(C2)C3=O

IUPAC InChI

InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+

IUPAC InChI key

IYKFYARMMIESOX-SPJNRGJMSA-N
ADO

wwPDB Information

Atom count

25 (11 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