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- ChemComp-YHT: 5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: YHT
NameName: 5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine

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Chemical information

Composition
Formula: C13H16N5O7P / Number of atoms: 42 / Formula weight: 385.269 / Formal charge: 0
Others

8g0v

Type: non-polymer / PDB classification: HETAIN / Three letter code: YHT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G0V
History
Create componentFeb 3, 2023
Initial releaseFeb 15, 2023
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

ACDLabs 12.01O=P(O)(OCC#C)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCC#C)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7C#CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC#C)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7C#CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.06InChI=1S/C13H16N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

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InChIKey

InChI 1.06JGOCYNVVFDYFDU-QYVSTXNMSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl prop-2-ynyl hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-8g0v:
Crystal Structure of Acetyl-CoA synthetase in complex with a propyne ester AMP inhibitor from Cryptococcus neoformans H99

PDB-8w0j:
Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a propyne AMP ester inhibitor

PDB-8w0l:
Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a propyne AMP ester inhibitor and CoA

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