Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

23D : Summary

Code

23D

One-letter code

X

Molecule name

N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[(1R,2R)-2-aminocyclohexyl]-N~6~-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine
OpenEye OEToolkits 1.5.0 N-[(1R,2R)-2-aminocyclohexyl]-N'-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine

Formula

C19 H24 Cl N7

Formal charge

0

Molecular weight

385.894 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1)Nc3nc(nc2c3ncn2CC)NC4CCCCC4N
SMILES CACTVS 3.341 CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[CH]4CCCC[CH]4N)nc12
SMILES OpenEye OEToolkits 1.5.0 CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)NC4CCCCC4N
Canonical SMILES CACTVS 3.341 CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[C@H]4N)nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)N[C@@H]4CCCC[C@H]4N

IUPAC InChI

InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15-/m1/s1

IUPAC InChI key

UTBSBSOBZHXMHI-HUUCEWRRSA-N
23D

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned