Chemical Components in the PDB

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A1AJ1 : Summary

Code

A1AJ1

One-letter code

X

Molecule name

N-[(1H-imidazol-2-yl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1H-imidazol-2-yl)methyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(1~{H}-imidazol-2-ylmethyl)ethanamide

Formula

C6 H9 N3 O

Formal charge

0

Molecular weight

139.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)NCc1ncc[NH]1
SMILES CACTVS 3.385 CC(=O)NCc1[nH]ccn1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1[nH]ccn1
Canonical SMILES CACTVS 3.385 CC(=O)NCc1[nH]ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1[nH]ccn1

IUPAC InChI

InChI=1S/C6H9N3O/c1-5(10)9-4-6-7-2-3-8-6/h2-3H,4H2,1H3,(H,7,8)(H,9,10)

IUPAC InChI key

SXKAQLCLHGQXHB-UHFFFAOYSA-N
A1AJ1

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-03

Status

Released

Obsoleted

Not Assigned