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- ChemComp-DU2: 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: DU2
NameName: 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine

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Chemical information

Composition
Formula: C20H23N5O4 / Number of atoms: 52 / Formula weight: 397.428 / Formal charge: 0
Others

3t6y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DU2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T6Y
History
Create componentNov 10, 2011
Modify nameAug 20, 2012
Modify formulaAug 20, 2012
Modify nameAug 21, 2012
Modify formulaAug 21, 2012
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / PubChem / 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=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)c4nccn4C
CACTVS 3.370Cn1ccnc1[CH](NC[CH]2O[CH](C[CH]2O)N3C=CC(=O)NC3=O)c4ccccc4
OpenEye OEToolkits 1.7.2Cn1ccnc1C(c2ccccc2)NCC3C(CC(O3)N4C=CC(=O)NC4=O)O

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SMILES CANONICAL

CACTVS 3.370Cn1ccnc1[C@H](NC[C@H]2O[C@H](C[C@@H]2O)N3C=CC(=O)NC3=O)c4ccccc4
OpenEye OEToolkits 1.7.2Cn1ccnc1C(c2ccccc2)NC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=O)NC4=O)O

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InChI

InChI 1.03InChI=1S/C20H23N5O4/c1-24-10-8-21-19(24)18(13-5-3-2-4-6-13)22-12-15-14(26)11-17(29-15)25-9-7-16(27)23-20(25)28/h2-10,14-15,17-18,22,26H,11-12H2,1H3,(H,23,27,28)/t14-,15+,17+,18?/m0/s1

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InChIKey

InChI 1.03KPWKGDCQLFIJMC-URHIDPGUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine
OpenEye OEToolkits 1.7.21-[(2R,4S,5R)-5-[[[(1-methylimidazol-2-yl)-phenyl-methyl]amino]methyl]-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3t6y:
5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase

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