Chemical Components in the PDB

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VXQ : Summary

Code

VXQ

One-letter code

X

Molecule name

1-(2,3-dihydro-1-benzofuran-5-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
OpenEye OEToolkits 1.7.6 2,3-dihydro-1-benzofuran-5-ylmethanamine

Formula

C9 H11 N O

Formal charge

0

Molecular weight

149.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O2c1ccc(cc1CC2)CN
SMILES CACTVS 3.370 NCc1ccc2OCCc2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1CN)CCO2
Canonical SMILES CACTVS 3.370 NCc1ccc2OCCc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1CN)CCO2

IUPAC InChI

InChI=1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2

IUPAC InChI key

WQXWNTPLZFVZNX-UHFFFAOYSA-N
VXQ

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-09

Last modified at

2012-02-03

Status

Released

Obsoleted

Not Assigned