Chemical Components in the PDB

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CK9 : Summary

Code

CK9

One-letter code

X

Molecule name

2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL

Synonyms

OLOMOUCINE II

Systematic names

ProgramVersionName
ACDLabs 10.04 2-({[2-{[(1R)-1-(hydroxymethyl)propyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}methyl)phenol
OpenEye OEToolkits 1.5.0 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]phenol

Formula

C19 H26 N6 O2

Formal charge

0

Molecular weight

370.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3O
SMILES CACTVS 3.341 CC[CH](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1
SMILES OpenEye OEToolkits 1.5.0 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O
Canonical SMILES CACTVS 3.341 CC[C@H](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O

IUPAC InChI

InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1

IUPAC InChI key

NDUVSANREQEDRE-CQSZACIVSA-N
CK9

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned