Chemical Components in the PDB

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AYE : Summary

Code

AYE

One-letter code

X

Molecule name

prop-2-en-1-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 prop-2-en-1-amine
OpenEye OEToolkits 1.5.0 prop-2-en-1-amine

Formula

C3 H7 N

Formal charge

0

Molecular weight

57.094 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C=C\CN
SMILES CACTVS 3.341 NCC=C
SMILES OpenEye OEToolkits 1.5.0 C=CCN
Canonical SMILES CACTVS 3.341 NCC=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C=CCN

IUPAC InChI

InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2

IUPAC InChI key

VVJKKWFAADXIJK-UHFFFAOYSA-N
AYE

wwPDB Information

Atom count

11 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-02

Last modified at

2024-09-06

Status

Released

Obsoleted

Not Assigned