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- ChemComp-RRC: R-ROSCOVITINE -

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Basic information

EntryDatabase: PDB chemical components / ID: RRC
NameName: R-roscovitine

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Chemical information

Composition
Formula: C19H26N6O / Number of atoms: 52 / Formula weight: 354.449 / Formal charge: 0
Others

1unl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRC / Model coordinates PDB-ID: 1UNL
History
Create componentSep 9, 2003
Modify descriptorJun 4, 2011
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)NCc3ccccc3
CACTVS 3.341CC[CH](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3

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InChI

InChI 1.03InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

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InChIKey

InChI 1.03BTIHMVBBUGXLCJ-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol
OpenEye OEToolkits 1.5.0(2R)-2-[[6-(phenylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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PDB entries

Showing all 6 items

PDB-1unl:
Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin.

PDB-1ygk:
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives

PDB-2a4l:
Human cyclin-dependent kinase 2 in complex with roscovitine

PDB-3ddq:
Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor roscovitine

PDB-8bu9:
Structure of DDB1 bound to roscovitine-engaged CDK12-cyclin K

PDB-8fp0:
Ternary complex of CDK2 with small molecule ligands TW8672 and Roscovitine

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