Chemical Components in the PDB

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VXU : Summary

Code

VXU

One-letter code

X

Molecule name

3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanamine
OpenEye OEToolkits 1.7.6 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1c2c(OCCC1)cccc2CN
SMILES CACTVS 3.370 NCc1cccc2OCCCOc12
SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)OCCCO2)CN
Canonical SMILES CACTVS 3.370 NCc1cccc2OCCCOc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)OCCCO2)CN

IUPAC InChI

InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2

IUPAC InChI key

ZXJOKQNPRXXPJT-UHFFFAOYSA-N
VXU

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

2011-12-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned