Chemical Components in the PDB

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26K : Summary

Code

26K

One-letter code

X

Molecule name

N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
OpenEye OEToolkits 1.7.6 N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine

Formula

C13 H17 N7

Formal charge

0

Molecular weight

271.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2n1ccc(nc1c(c2)c3cnnc3)NCCN(C)C
SMILES CACTVS 3.385 CN(C)CCNc1ccn2ncc(c3c[nH]nc3)c2n1
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCNc1ccn2c(n1)c(cn2)c3c[nH]nc3
Canonical SMILES CACTVS 3.385 CN(C)CCNc1ccn2ncc(c3c[nH]nc3)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CCNc1ccn2c(n1)c(cn2)c3c[nH]nc3

IUPAC InChI

InChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H,14,18)(H,15,16)

IUPAC InChI key

PSIMDRXAPBUVNE-UHFFFAOYSA-N
26K

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-02

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned