Chemical Components in the PDB

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AD8 : Summary

Code

AD8

One-letter code

X

Molecule name

1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

Synonyms

2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone
OpenEye OEToolkits 1.5.0 1-(1-adamantyl)-2-imidazol-1-yl-ethanone

Formula

C15 H20 N2 O

Formal charge

0

Molecular weight

244.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C13CC2CC(CC(C1)C2)C3)Cn4ccnc4
SMILES CACTVS 3.341 O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3
SMILES OpenEye OEToolkits 1.5.0 c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3
Canonical SMILES CACTVS 3.341 O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3

IUPAC InChI

InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-

IUPAC InChI key

BBCQJSMDKDHVKG-BVMXXOESSA-N
AD8

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned