Chemical Components in the PDB

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N69 : Summary

Code

N69

One-letter code

X

Molecule name

6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE

Synonyms

INHIBITOR OF CDK2

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(cyclohexylmethoxy)-8-(1-methylethyl)-9H-purin-2-amine
OpenEye OEToolkits 1.5.0 6-(cyclohexylmethoxy)-8-propan-2-yl-9H-purin-2-amine

Formula

C15 H23 N5 O

Formal charge

0

Molecular weight

289.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(OCC1CCCCC1)c3nc(nc3nc2N)C(C)C
SMILES CACTVS 3.341 CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3
Canonical SMILES CACTVS 3.341 CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3

IUPAC InChI

InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)

IUPAC InChI key

JABXNQUXGJTKRO-UHFFFAOYSA-N
N69

wwPDB Information

Atom count

44 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned