Chemical Components in the PDB

pdbe.org/chem
spacer

8PQ : Summary

Code

8PQ

One-letter code

X

Molecule name

4-bromanyl-3,5-dimethyl-1~{H}-pyrazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole

Formula

C5 H7 Br N2

Formal charge

0

Molecular weight

175.026 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]nc(C)c1Br
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)Br
Canonical SMILES CACTVS 3.385 Cc1[nH]nc(C)c1Br
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)Br

IUPAC InChI

InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)

IUPAC InChI key

RISOHYOEPYWKOB-UHFFFAOYSA-N
8PQ

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-21

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned