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- ChemComp-SVS: 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: SVS
NameName: 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine

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Chemical information

Composition
Formula: C18H22N6O6S / Number of atoms: 53 / Formula weight: 450.469 / Formal charge: 0
Others

3rg2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SVS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RG2
History
Create componentMay 9, 2011
Modify formulaMay 9, 2011
Modify descriptorJun 4, 2011
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=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4ccccc4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CCS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4ccccc4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CCS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O

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InChI

InChI 1.03InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1

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InChIKey

InChI 1.03NIEGSPNRJDKALY-SCFUHWHPSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
OpenEye OEToolkits 1.7.2N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-3rg2:
Structure of a two-domain NRPS fusion protein containing the EntE adenylation domain and EntB aryl-carrier protein from enterobactin biosynthesis

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