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- ChemComp-M59: [(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: M59
NameName: [(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol

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Chemical information

Composition
Formula: C13H17N5O / Number of atoms: 36 / Formula weight: 259.307 / Formal charge: 0
Others

4yc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M59 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YC4
History
Create componentFeb 19, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / PubChem / 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(c2ncn(c2nc1)C4CC3(CO)CCC4C3)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH]3C4
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3C4
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H]3C4)CO)N

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InChI

InChI 1.03InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m0/s1

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InChIKey

InChI 1.03JHMDCTCOXQJTFX-RVBZMBCESA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
OpenEye OEToolkits 1.9.2[(1S,2S,4S)-2-(6-aminopurin-9-yl)-4-bicyclo[2.2.1]heptanyl]methanol

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PDB entries

Showing all 1 items

PDB-4yc4:
Crystal structure of phosphatidyl inositol 4-kinase II alpha in complex with nucleotide analog

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