Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

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



PYZ : Atoms of Molecule

Total Number of Atoms: 9
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 0.663 0.0 3.03
2 N2 N N2 N Y N 0 -0.736 -0.002 3.018
3 C3 C C3 N Y N 0 -1.134 0.002 1.771
4 C4 C C4 N Y N 0 -0.001 0.0 0.95
5 I4 I I4 N N N 0 0.003 0.0 -1.144
6 C5 C C5 N Y N 0 1.09 0.0 1.749
7 HN1 H HN1 N N N 0 1.227 0.001 3.819
8 H3 H H3 N N N 0 -2.16 0.002 1.434
9 H5 H H5 N N N 0 2.119 0.002 1.421



PYZ : Chemical Bonds

Total Number of Bonds: 9
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 N2 N N sing 1.4 N Y
2 N1 C5 N C sing 1.35 N Y
3 N1 HN1 N H sing 0.97 N N
4 N2 C3 N C doub 1.31 N Y
5 C3 C4 C C sing 1.4 N Y
6 C3 H3 C H sing 1.08 N N
7 C4 I4 C I sing 2.09 N N
8 C4 C5 C C doub 1.35 N Y
9 C5 H5 C H sing 1.08 N N



PYZ : Used in PDB Entries

Total Number of PDB Entries: 14
Ligand Code PDB Entry ID Type Total Distinct
PYZ 1deh Open in New Window Bound ligand 2 1
PYZ 1hdy Open in New Window Bound ligand 2 1
PYZ 1hso Open in New Window Bound ligand 2 1
PYZ 1htb Open in New Window Bound ligand 2 1
PYZ 1ml7 Open in New Window Bound ligand 2 1
PYZ 1n4g Open in New Window Bound ligand 1 1
PYZ 1n92 Open in New Window Bound ligand 2 1
PYZ 5cw1 Open in New Window Bound ligand 3 1
PYZ 5cym Open in New Window Bound ligand 6 1
PYZ 6q3b Open in New Window Bound ligand 2 1
PYZ 7p31 Open in New Window Bound ligand 2 1
PYZ 7qum Open in New Window Bound ligand 1 1
PYZ 7z9y Open in New Window Bound ligand 2 1
PYZ 8dxl Open in New Window Bound ligand 3 1