Chemical Components in the PDB

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AQG : Summary

Code

AQG

One-letter code

X

Molecule name

4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
OpenEye OEToolkits 2.0.6 4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-diethyl-benzamide

Formula

C23 H30 N6 O2

Formal charge

0

Molecular weight

422.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12nc(nc(c1ncn2)OCC3CCCCC3)Nc4ccc(cc4)C(N(CC)CC)=O
SMILES CACTVS 3.385 CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

IUPAC InChI

InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)

IUPAC InChI key

XHEQSRJCJTWWAH-UHFFFAOYSA-N
AQG

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-23

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned