Chemical Components in the PDB

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IHQ : Summary

Code

IHQ

One-letter code

X

Molecule name

2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one

Formula

C16 H20 I N O2

Formal charge

0

Molecular weight

385.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCC1=C(I)C(=O)c2ccccc2N1O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC1=C(C(=O)c2ccccc2N1O)I
Canonical SMILES CACTVS 3.385 CCCCCCCC1=C(I)C(=O)c2ccccc2N1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC1=C(C(=O)c2ccccc2N1O)I

IUPAC InChI

InChI=1S/C16H20INO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3

IUPAC InChI key

KWUZRGREQVAAQR-UHFFFAOYSA-N
IHQ

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-06

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned