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- ChemComp-UHB: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan... -

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Basic information

EntryDatabase: PDB chemical components / ID: UHB
NameName: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide

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Chemical information

Composition
Formula: C24H27N9O6 / Number of atoms: 66 / Formula weight: 537.528 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: UHB / Ideal coordinates details: Corina
History
Create componentApr 18, 2013
Initial releaseDec 11, 2013
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 12.01O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O

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InChI

InChI 1.03InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1

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InChIKey

InChI 1.03QEUOCRGVJJDDTK-VBFAUCSFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}piperazin-1-yl)-N-[(4Z)-1-oxo-1,2-dihydro-4H-isoindol-4-ylidene]acetamide (non-preferred name)
OpenEye OEToolkits 1.7.62-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide

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