Chemical Components in the PDB

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HY1 : Summary

Code

HY1

One-letter code

X

Molecule name

PHENYLACETALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 phenylacetaldehyde
OpenEye OEToolkits 1.5.0 2-phenylethanal

Formula

C8 H8 O

Formal charge

0

Molecular weight

120.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CCc1ccccc1
SMILES CACTVS 3.341 O=CCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC=O
Canonical SMILES CACTVS 3.341 O=CCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC=O

IUPAC InChI

InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

IUPAC InChI key

DTUQWGWMVIHBKE-UHFFFAOYSA-N
HY1

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-26

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned