Chemical Components in the PDB

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V6R : Summary

Code

V6R

One-letter code

X

Molecule name

(2S)-2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-~{N}-[(2-fluorophenyl)methyl]-~{N}-methyl-butanamide

Formula

C12 H17 F N2 O

Formal charge

0

Molecular weight

224.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1CN(C)C(=O)C(N)CC
SMILES CACTVS 3.385 CC[CH](N)C(=O)N(C)Cc1ccccc1F
SMILES OpenEye OEToolkits 2.0.7 CCC(C(=O)N(C)Cc1ccccc1F)N
Canonical SMILES CACTVS 3.385 CC[C@H](N)C(=O)N(C)Cc1ccccc1F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](C(=O)N(C)Cc1ccccc1F)N

IUPAC InChI

InChI=1S/C12H17FN2O/c1-3-11(14)12(16)15(2)8-9-6-4-5-7-10(9)13/h4-7,11H,3,8,14H2,1-2H3/t11-/m0/s1

IUPAC InChI key

XGMLBICNMQKJQY-NSHDSACASA-N
V6R

wwPDB Information

Atom count

33 (16 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