Chemical Components in the PDB

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4KA : Summary

Code

4KA

One-letter code

X

Molecule name

3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
OpenEye OEToolkits 1.7.6 6-methyl-2,4-dihydropyrazolo[4,3-c]pyrazole

Formula

C5 H6 N4

Formal charge

0

Molecular weight

122.128 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ncc2c1c(nn2)C
SMILES CACTVS 3.370 Cc1n[nH]c2c[nH]nc12
SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(c[nH]n2)[nH]n1
Canonical SMILES CACTVS 3.370 Cc1n[nH]c2c[nH]nc12
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(c[nH]n2)[nH]n1

IUPAC InChI

InChI=1S/C5H6N4/c1-3-5-4(8-7-3)2-6-9-5/h2H,1H3,(H,6,9)(H,7,8)

IUPAC InChI key

KRAKREBEXWCQMF-UHFFFAOYSA-N
4KA

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-29

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned