Chemical Components in the PDB

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K1S : Summary

Code

K1S

One-letter code

X

Molecule name

N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 2.0.6 ~{N},~{N}-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Formula

C10 H15 N5

Formal charge

0

Molecular weight

205.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(cc(n2ncnc12)N(CC)CC)C
SMILES CACTVS 3.385 CCN(CC)c1cc(C)nc2ncnn12
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1cc(nc2n1ncn2)C
Canonical SMILES CACTVS 3.385 CCN(CC)c1cc(C)nc2ncnn12
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1cc(nc2n1ncn2)C

IUPAC InChI

InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3

IUPAC InChI key

GSNOZLZNQMLSKJ-UHFFFAOYSA-N
K1S

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned