Chemical Components in the PDB

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1L5 : Summary

Code

1L5

One-letter code

X

Molecule name

[(1E)-1-nitroprop-1-en-2-yl]benzene

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1E)-1-nitroprop-1-en-2-yl]benzene
OpenEye OEToolkits 1.7.6 [(E)-1-nitroprop-1-en-2-yl]benzene

Formula

C9 H9 N O2

Formal charge

0

Molecular weight

163.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)/C=C(/c1ccccc1)C
SMILES CACTVS 3.370 CC(=C[N](=O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CC(=CN(=O)=O)c1ccccc1
Canonical SMILES CACTVS 3.370 CC(=C/[N](=O)=O)\c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\N(=O)=O)/c1ccccc1

IUPAC InChI

InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+

IUPAC InChI key

KFNFMBKUWFTFAE-BQYQJAHWSA-N
1L5

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned