Chemical Components in the PDB

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OKM : Summary

Code

OKM

One-letter code

X

Molecule name

4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
OpenEye OEToolkits 2.0.7 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-ol

Formula

C8 H15 N5 O

Formal charge

0

Molecular weight

197.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(Nc1nc(nc(NCC)n1)O)C
SMILES CACTVS 3.385 CCNc1nc(O)nc(NC(C)C)n1
SMILES OpenEye OEToolkits 2.0.7 CCNc1nc(nc(n1)O)NC(C)C
Canonical SMILES CACTVS 3.385 CCNc1nc(O)nc(NC(C)C)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNc1nc(nc(n1)O)NC(C)C

IUPAC InChI

InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

IUPAC InChI key

NFMIMWNQWAWNDW-UHFFFAOYSA-N
OKM

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-26

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned