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- ChemComp-WA2: (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: WA2
NameName: (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol

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Chemical information

Composition
Formula: C10H15N5O / Number of atoms: 31 / Formula weight: 221.259 / Formal charge: 0
Others

3t4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WA2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T4O
History
Create componentJul 29, 2011
External linksUniChem / ChemSpider / ChEBI / CompTox / HMDB / Metabolights / NMRShiftDB / Nikkaji / PubChem / Rhea / ZINC / 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 12.01n1c(c2c(nc1)ncn2)NCCC(C)CO
CACTVS 3.370C[CH](CO)CCNc1ncnc2nc[nH]c12
OpenEye OEToolkits 1.7.2CC(CCNc1c2c(nc[nH]2)ncn1)CO

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SMILES CANONICAL

CACTVS 3.370C[C@@H](CO)CCNc1ncnc2nc[nH]c12
OpenEye OEToolkits 1.7.2C[C@H](CCNc1c2c(nc[nH]2)ncn1)CO

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InChI

InChI 1.03InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1

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InChIKey

InChI 1.03XXFACTAYGKKOQB-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
OpenEye OEToolkits 1.7.2(2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol

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PDB entries

Showing all 1 items

PDB-3t4o:
Arabidopsis histidine kinase 4 sensor domain in complex with dihydrozeatin

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