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- ChemComp-TDN: 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDN
NameName: 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C15H24N4O8P2S / Number of atoms: 54 / Formula weight: 482.386 / Formal charge: 0
Others

5b48

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B48
History
Create componentApr 7, 2016
Initial releaseSep 28, 2016
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

CACTVS 3.385CCC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.4CCC(=C1N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O

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SMILES CANONICAL

CACTVS 3.385CCC(\O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.4CC/C(=C\1/N(C(=C(S1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)/O

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InChI

InChI 1.03InChI=1S/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,20H,4-6,8H2,1-3H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/b15-12+

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InChIKey

InChI 1.03MLWWWBMKISFTSY-NTCAYCPXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5b48:
2-Oxoacid:Ferredoxin Oxidoreductase 1 from Sulfolobus tokodai

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