Chemical Components in the PDB

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V3R : Summary

Code

V3R

One-letter code

X

Molecule name

(2S)-4-(3,4-difluorophenyl)butan-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-(3,4-difluorophenyl)butan-2-amine
OpenEye OEToolkits 2.0.7 (2~{S})-4-[3,4-bis(fluoranyl)phenyl]butan-2-amine

Formula

C10 H13 F2 N

Formal charge

0

Molecular weight

185.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(CCC(C)N)cc1F
SMILES CACTVS 3.385 C[CH](N)CCc1ccc(F)c(F)c1
SMILES OpenEye OEToolkits 2.0.7 CC(CCc1ccc(c(c1)F)F)N
Canonical SMILES CACTVS 3.385 C[C@H](N)CCc1ccc(F)c(F)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CCc1ccc(c(c1)F)F)N

IUPAC InChI

InChI=1S/C10H13F2N/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h4-7H,2-3,13H2,1H3/t7-/m0/s1

IUPAC InChI key

TVJUZDQYBVCQIX-ZETCQYMHSA-N
V3R

wwPDB Information

Atom count

26 (13 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