Chemical Components in the PDB

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NYH : Summary

Code

NYH

One-letter code

X

Molecule name

1-nitrocyclohexene

Systematic names

ProgramVersionName
ACDLabs 10.04 1-nitrocyclohexene
OpenEye OEToolkits 1.5.0 1-nitrocyclohexene

Formula

C6 H9 N O2

Formal charge

0

Molecular weight

127.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)C1=CCCCC1
SMILES CACTVS 3.341 [O-][N+](=O)C1=CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(=CC1)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 [O-][N+](=O)C1=CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(=CC1)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2

IUPAC InChI key

DJBRXNRKYAWTBL-UHFFFAOYSA-N
NYH

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned