Chemical Components in the PDB

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9H2 : Summary

Code

9H2

One-letter code

X

Molecule name

6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol

Formula

C11 H9 I2 N O2

Formal charge

0

Molecular weight

441.004 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCc1cc(I)c(n2cccc2)c(I)c1O
SMILES OpenEye OEToolkits 2.0.6 c1ccn(c1)c2c(cc(c(c2I)O)CO)I
Canonical SMILES CACTVS 3.385 OCc1cc(I)c(n2cccc2)c(I)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccn(c1)c2c(cc(c(c2I)O)CO)I

IUPAC InChI

InChI=1S/C11H9I2NO2/c12-8-5-7(6-15)11(16)9(13)10(8)14-3-1-2-4-14/h1-5,15-16H,6H2

IUPAC InChI key

AGXLMIQMLKHIFZ-UHFFFAOYSA-N
9H2

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned