Chemical Components in the PDB

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PYZ : Summary

Code

PYZ

One-letter code

X

Molecule name

4-IODOPYRAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-iodo-1H-pyrazole
OpenEye OEToolkits 1.5.0 4-iodo-1H-pyrazole

Formula

C3 H3 I N2

Formal charge

0

Molecular weight

193.974 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1cnnc1
SMILES CACTVS 3.341 Ic1c[nH]nc1
SMILES OpenEye OEToolkits 1.5.0 c1c(cn[nH]1)I
Canonical SMILES CACTVS 3.341 Ic1c[nH]nc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cn[nH]1)I

IUPAC InChI

InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

IUPAC InChI key

LLNQWPTUJJYTTE-UHFFFAOYSA-N
PYZ

wwPDB Information

Atom count

9 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned