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- ChemComp-TD5: (4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TD5
NameName: (4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid

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Chemical information

Composition
Formula: C16H25N4O10P2S / Number of atoms: 58 / Formula weight: 527.403 / Formal charge: 1
Others

5ejm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TD5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EJM
History
Create componentNov 20, 2015
Initial releaseNov 2, 2016
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

CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CCC(O)=O)c(N)n1
OpenEye OEToolkits 2.0.4Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CCC(O)=O)c(N)n1
OpenEye OEToolkits 2.0.4Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1/t12-/m1/s1

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InChIKey

InChI 1.03ZWUKRGPVMMTMAF-GFCCVEGCSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-5ejm:
ThDP-Mn2+ complex of R413A variant of EcMenD soaked with 2-ketoglutarate for 35 min

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