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- ChemComp-AYL: 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: AYL
NameName: 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine

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Chemical information

Composition
Formula: C19H24N5O8P / Number of atoms: 57 / Formula weight: 481.396 / Formal charge: 0
Others

3ni2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NI2
History
Create componentJun 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 12.01O=P(OCCCc1ccc(O)cc1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCCCc4ccc(O)cc4)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1cc(ccc1CCCOP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1cc(ccc1CCCO[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O

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InChI

InChI 1.03InChI=1S/C19H24N5O8P/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(32-19)8-31-33(28,29)30-7-1-2-11-3-5-12(25)6-4-11/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,28,29)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03AWKHKUUJFJBBRQ-NVQRDWNXSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine
OpenEye OEToolkits 1.7.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3ni2:
Crystal structures and enzymatic mechanisms of a Populus tomentosa 4-coumarate:CoA ligase

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