Chemical Components in the PDB

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I1E : Summary

Code

I1E

One-letter code

X

Molecule name

1-phenylpropan-1-one

Synonyms

1-phenyl-2-propen-1-one, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 1-phenylpropan-1-one
OpenEye OEToolkits 1.7.2 1-phenylpropan-1-one

Formula

C9 H10 O

Formal charge

0

Molecular weight

134.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)CC
SMILES CACTVS 3.370 CCC(=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.2 CCC(=O)c1ccccc1
Canonical SMILES CACTVS 3.370 CCC(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.2 CCC(=O)c1ccccc1

IUPAC InChI

InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

IUPAC InChI key

KRIOVPPHQSLHCZ-UHFFFAOYSA-N
I1E

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

2011-07-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned