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- ChemComp-5S7: (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5S7
NameName: (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
Synonyms: 2-amino-5'-deoxy-5'-(methylthio)adenosine

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Chemical information

Composition
Formula: C11H16N6O3S / Number of atoms: 37 / Formula weight: 312.348 / Formal charge: 0
Others

5eub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5S7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EUB
History
Create componentNov 19, 2015
Initial releaseDec 21, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / 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 3.385CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23
OpenEye OEToolkits 2.0.4CSCC1C(C(C(O1)n2cnc3c2nc(nc3N)N)O)O

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SMILES CANONICAL

CACTVS 3.385CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23
OpenEye OEToolkits 2.0.4CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)N)O)O

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InChI

InChI 1.03InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03POSHIZZVLUQFIQ-KQYNXXCUSA-N

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PDB entries

Showing all 1 items

PDB-5eub:
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with 2-amino-MTA and sulfate

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