Chemical Components in the PDB

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VFL : Summary

Code

VFL

One-letter code

X

Molecule name

(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol
OpenEye OEToolkits 2.0.7 (2~{R})-1-azanyl-3-(2,4-dimethylphenoxy)propan-2-ol

Formula

C11 H17 N O2

Formal charge

0

Molecular weight

195.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCC(O)COc1ccc(C)cc1C
SMILES CACTVS 3.385 Cc1ccc(OC[CH](O)CN)c(C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C)OCC(CN)O
Canonical SMILES CACTVS 3.385 Cc1ccc(OC[C@H](O)CN)c(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)C)OC[C@@H](CN)O

IUPAC InChI

InChI=1S/C11H17NO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7,12H2,1-2H3/t10-/m1/s1

IUPAC InChI key

MUMARLPGCDVFQA-SNVBAGLBSA-N
VFL

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned