Chemical Components in the PDB

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6EX : Summary

Code

6EX

One-letter code

X

Molecule name

1-(1H-imidazol-1-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1H-imidazol-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.4 1-imidazol-1-ylethanone

Formula

C5 H6 N2 O

Formal charge

0

Molecular weight

110.114 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(n1cncc1)=O
SMILES CACTVS 3.385 CC(=O)n1ccnc1
SMILES OpenEye OEToolkits 2.0.4 CC(=O)n1ccnc1
Canonical SMILES CACTVS 3.385 CC(=O)n1ccnc1
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=O)n1ccnc1

IUPAC InChI

InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3

IUPAC InChI key

VIHYIVKEECZGOU-UHFFFAOYSA-N
6EX

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-24

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned