Chemical Components in the PDB

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9H5 : Summary

Code

9H5

One-letter code

X

Molecule name

[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone

Formula

C16 H17 I2 N3 O2

Formal charge

0

Molecular weight

537.134 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I

IUPAC InChI

InChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3

IUPAC InChI key

GGYKNHZCHUFDBZ-UHFFFAOYSA-N
9H5

wwPDB Information

Atom count

40 (23 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