Chemical Components in the PDB

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1IT : Summary

Code

1IT

One-letter code

X

Molecule name

DIBENZOFURAN

Systematic names

ProgramVersionName
ACDLabs 12.01 dibenzo[b,d]furan
OpenEye OEToolkits 1.7.0 dibenzofuran

Formula

C12 H8 O

Formal charge

0

Molecular weight

168.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 o2c1ccccc1c3c2cccc3
SMILES CACTVS 3.370 o1c2ccccc2c3ccccc13
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c3ccccc3o2
Canonical SMILES CACTVS 3.370 o1c2ccccc2c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c3ccccc3o2

IUPAC InChI

InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

IUPAC InChI key

TXCDCPKCNAJMEE-UHFFFAOYSA-N
1IT

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned