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- ChemComp-AUJ: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dio... -

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Basic information

EntryDatabase: PDB chemical components / ID: AUJ
NameName: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C14H23N4O10P2S / Number of atoms: 54 / Formula weight: 501.366 / Formal charge: 1
Others

5wkc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AUJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WKC
History
Create componentJul 26, 2017
Other modificationAug 1, 2017
Initial releaseFeb 14, 2018
Modify chargeMay 19, 2022
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 3.385Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1
OpenEye OEToolkits 1.7.6Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(C)(O)OO

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)OO)c(N)n1
OpenEye OEToolkits 1.7.6Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)[C@@](C)(O)OO

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InChI

InChI 1.03InChI=1S/C14H23N4O10P2S/c1-8-11(4-5-26-30(24,25)28-29(21,22)23)31-13(14(3,19)27-20)18(8)7-10-6-16-9(2)17-12(10)15/h6,19-20H,4-5,7H2,1-3H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/t14-/m0/s1

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InChIKey

InChI 1.03IMARWCCDLODQKU-AWEZNQCLSA-N

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PDB entries

Showing all 7 items

5wkc

7tzz

8et4

8et5

9c4p

9c4q

9c4r

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