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- ChemComp-1HZ: 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 1HZ
NameName: 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine

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Chemical information

Composition
Formula: C18H22N6O7S / Number of atoms: 54 / Formula weight: 466.468 / Formal charge: 0
Others

4iz6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1HZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IZ6
History
Create componentFeb 9, 2013
Initial releaseJul 31, 2013
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)CCc4cccc(O)c4O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4cccc(O)c4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)CCS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4cccc(O)c4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)CCS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C18H22N6O7S/c19-16-12-17(21-7-20-16)24(8-22-12)18-15(28)14(27)11(31-18)6-23-32(29,30)5-4-9-2-1-3-10(25)13(9)26/h1-3,7-8,11,14-15,18,23,25-28H,4-6H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1

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InChIKey

InChI 1.03JESVQFVPCGDKBX-XKLVTHTNSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
OpenEye OEToolkits 1.7.6N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-[2,3-bis(oxidanyl)phenyl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-4iz6:
Structure of EntE and EntB, an NRPS adenylation-PCP fusion protein with pseudo translational symmetry

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