Chemical Components in the PDB

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VWA : Summary

Code

VWA

One-letter code

X

Molecule name

(1S)-1-(4-fluorophenyl)-N-methylethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-(4-fluorophenyl)-N-methylethan-1-amine
OpenEye OEToolkits 2.0.7 (1~{S})-1-(4-fluorophenyl)-~{N}-methyl-ethanamine

Formula

C9 H12 F N

Formal charge

0

Molecular weight

153.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C)C(c1ccc(cc1)F)C
SMILES CACTVS 3.385 CN[CH](C)c1ccc(F)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)F)NC
Canonical SMILES CACTVS 3.385 CN[C@@H](C)c1ccc(F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc(cc1)F)NC

IUPAC InChI

InChI=1S/C9H12FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3/t7-/m0/s1

IUPAC InChI key

YORRIBKELCOOIJ-ZETCQYMHSA-N
VWA

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-17

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned