Chemical Components in the PDB

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WQ7 : Summary

Code

WQ7

One-letter code

X

Molecule name

1-(2-aminoethyl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-aminoethyl)pyridin-2(1H)-one
OpenEye OEToolkits 2.0.7 1-(2-azanylethyl)pyridin-2-one

Formula

C7 H10 N2 O

Formal charge

0

Molecular weight

138.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCN1C(C=CC=C1)=O
SMILES CACTVS 3.385 NCCN1C=CC=CC1=O
SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)N(C=C1)CCN
Canonical SMILES CACTVS 3.385 NCCN1C=CC=CC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)N(C=C1)CCN

IUPAC InChI

InChI=1S/C7H10N2O/c8-4-6-9-5-2-1-3-7(9)10/h1-3,5H,4,6,8H2

IUPAC InChI key

IZSOENLZRWXCER-UHFFFAOYSA-N
WQ7

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned