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- ChemComp-CK9: 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: CK9
NameName: 2-{[(2-{[(1R)-1-(hydroxymethyl)propyl]amino}-9-isopropyl-9H-purin-6-yl)amino]methyl}phenol
Synonyms: OLOMOUCINE II

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Chemical information

Composition
Formula: C19H26N6O2 / Number of atoms: 53 / Formula weight: 370.449 / Formal charge: 0
Others

2a0c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CK9 / Model coordinates PDB-ID: 2A0C
History
Create componentSep 8, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CC[C@H](CO)Nc1nc(NCc2ccccc2O)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NDUVSANREQEDRE-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({[2-{[(1R)-1-(hydroxymethyl)propyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}methyl)phenol
OpenEye OEToolkits 1.5.02-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-2a0c:
Human CDK2 in complex with olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor

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