Chemical Components in the PDB

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2F6 : Summary

Code

2F6

One-letter code

X

Molecule name

1',3'-dimethyl-1H,1'H-3,4'-bipyrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
OpenEye OEToolkits 1.9.2 1,3-dimethyl-4-(1H-pyrazol-3-yl)pyrazole

Formula

C8 H10 N4

Formal charge

0

Molecular weight

162.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1n(cc(c1C)c2nncc2)C
SMILES CACTVS 3.385 Cn1cc(c(C)n1)c2cc[nH]n2
SMILES OpenEye OEToolkits 1.9.2 Cc1c(cn(n1)C)c2cc[nH]n2
Canonical SMILES CACTVS 3.385 Cn1cc(c(C)n1)c2cc[nH]n2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(cn(n1)C)c2cc[nH]n2

IUPAC InChI

InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)

IUPAC InChI key

LNJKDWJFZASOPC-UHFFFAOYSA-N
2F6

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-20

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned