Chemical Components in the PDB

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GKF : Summary

Code

GKF

One-letter code

X

Molecule name

3-iodanyl-1~{H}-indazole-7-carbaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-iodanyl-1~{H}-indazole-7-carbaldehyde

Formula

C8 H5 I N2 O

Formal charge

0

Molecular weight

272.043 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Ic1n[nH]c2c(C=O)cccc12
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)c(n[nH]2)I)C=O
Canonical SMILES CACTVS 3.385 Ic1n[nH]c2c(C=O)cccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1)c(n[nH]2)I)C=O

IUPAC InChI

InChI=1S/C8H5IN2O/c9-8-6-3-1-2-5(4-12)7(6)10-11-8/h1-4H,(H,10,11)

IUPAC InChI key

QWWAONJINWEHJL-UHFFFAOYSA-N
GKF

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-03

Last modified at

2020-09-11

Status

Released

Obsoleted

Not Assigned