Chemical Components in the PDB

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A1AMY : Summary

Code

A1AMY

One-letter code

X

Molecule name

N-[(2-fluorophenyl)methyl]oxan-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2-fluorophenyl)methyl]oxan-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-[(2-fluorophenyl)methyl]oxan-4-amine

Formula

C12 H16 F N O

Formal charge

0

Molecular weight

209.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1CNC1CCOCC1
SMILES CACTVS 3.385 Fc1ccccc1CNC2CCOCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CNC2CCOCC2)F
Canonical SMILES CACTVS 3.385 Fc1ccccc1CNC2CCOCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CNC2CCOCC2)F

IUPAC InChI

InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2

IUPAC InChI key

VJDVDWXYFZNXLH-UHFFFAOYSA-N
A1AMY

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned