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- ChemComp-RMC: (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)... -

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Basic information

EntryDatabase: PDB chemical components / ID: RMC
NameName: (2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol
Synonyms: N6-METHYL-(R)-ROSCOVITINE; R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL

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Chemical information

Composition
Formula: C20H28N6O / Number of atoms: 55 / Formula weight: 368.476 / Formal charge: 0
Others

1ygj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RMC / Model coordinates PDB-ID: 1YGJ
History
Create componentJan 6, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
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 10.04n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C
CACTVS 3.341CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C

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InChI

InChI 1.03InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1

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InChIKey

InChI 1.03YPYWONAECUVKHY-MRXNPFEDSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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