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- ChemComp-0N2: (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl ... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0N2
NameName: (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate

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Chemical information

Composition
Formula: C16H27N3O13P2 / Number of atoms: 61 / Formula weight: 531.345 / Formal charge: 0
Others

4e33

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0N2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E33
History
Create componentMar 12, 2012
Modify atom idMay 16, 2012
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 12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(N)C3)C)O)O)C
CACTVS 3.370C[CH]1O[CH](C[CH](N)[CH]1O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O
OpenEye OEToolkits 1.7.6CC1C(C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)N)O

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SMILES CANONICAL

CACTVS 3.370C[C@H]1O[C@@H](C[C@H](N)[C@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O

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InChI

InChI 1.03InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,14+/m1/s1

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InChIKey

InChI 1.03CEQVCLWWGAYCPR-RIBQXPMZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.6[(2R,4S,5R,6R)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4e33:
X-ray Structure of the C-3'-Methyltransferase TcaB9 in Complex with S-Adenosyl-L-Homocysteine and Reduced dTDP-Sugar Substrate

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