Chemical Components in the PDB

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3QM : Summary

Code

3QM

One-letter code

X

Molecule name

[(2R)-2-nitrosopropyl]benzene

Synonyms

2-nitroso-1-phenylpropane

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R)-2-nitrosopropyl]benzene
OpenEye OEToolkits 1.9.2 [(2R)-2-nitrosopropyl]benzene

Formula

C9 H11 N O

Formal charge

0

Molecular weight

149.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=NC(Cc1ccccc1)C
SMILES CACTVS 3.385 C[CH](Cc1ccccc1)N=O
SMILES OpenEye OEToolkits 1.9.2 CC(Cc1ccccc1)N=O
Canonical SMILES CACTVS 3.385 C[C@H](Cc1ccccc1)N=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](Cc1ccccc1)N=O

IUPAC InChI

InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1

IUPAC InChI key

JNWJQOCPCZKSQI-MRVPVSSYSA-N
3QM

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned