Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IU9 : Summary

Code

IU9

One-letter code

X

Molecule name

N-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide

Formula

C13 H9 Cl F N O Se

Formal charge

0

Molecular weight

328.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(NC(=O)c2ccccc2[SeH])c(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)Nc2ccc(cc2Cl)F)[SeH]
Canonical SMILES CACTVS 3.385 Fc1ccc(NC(=O)c2ccccc2[SeH])c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)Nc2ccc(cc2Cl)F)[SeH]

IUPAC InChI

InChI=1S/C13H9ClFNOSe/c14-10-7-8(15)5-6-11(10)16-13(17)9-3-1-2-4-12(9)18/h1-7,18H,(H,16,17)

IUPAC InChI key

FAXAPSRLOFVXJE-UHFFFAOYSA-N
IU9

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-13

Last modified at

2023-04-14

Status

Released

Obsoleted

Not Assigned