Chemical Components in the PDB

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YEY : Summary

Code

YEY

One-letter code

X

Molecule name

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
OpenEye OEToolkits 2.0.7 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1~{H}-pyrrole

Formula

C12 H11 N O2

Formal charge

0

Molecular weight

201.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc2c1OCCO2)c3cccn3
SMILES CACTVS 3.385 C1COc2cc(ccc2O1)c3[nH]ccc3
SMILES OpenEye OEToolkits 2.0.7 c1cc([nH]c1)c2ccc3c(c2)OCCO3
Canonical SMILES CACTVS 3.385 C1COc2cc(ccc2O1)c3[nH]ccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc([nH]c1)c2ccc3c(c2)OCCO3

IUPAC InChI

InChI=1S/C12H11NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h1-5,8,13H,6-7H2

IUPAC InChI key

DDNMUDQYOUUNRW-UHFFFAOYSA-N
YEY

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-24

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned