Chemical Components in the PDB

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VQQ : Summary

Code

VQQ

One-letter code

X

Molecule name

2-(5-chloro-2-methoxyphenyl)ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(5-chloro-2-methoxyphenyl)ethan-1-amine
OpenEye OEToolkits 2.0.7 2-(5-chloranyl-2-methoxy-phenyl)ethanamine

Formula

C9 H12 Cl N O

Formal charge

0

Molecular weight

185.651 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(Cl)cc1CCN
SMILES CACTVS 3.385 COc1ccc(Cl)cc1CCN
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1CCN)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(Cl)cc1CCN
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1CCN)Cl

IUPAC InChI

InChI=1S/C9H12ClNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4-5,11H2,1H3

IUPAC InChI key

YDRHMPXHIWRLIE-UHFFFAOYSA-N
VQQ

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned