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- ChemComp-WT7: 5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: WT7
NameName: 5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C14H22N5O7P / Number of atoms: 49 / Formula weight: 403.328 / Formal charge: 0
Others

7knp

Type: non-polymer / PDB classification: HETAIN / Three letter code: WT7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KNP
History
Create componentNov 6, 2020
Initial releaseDec 23, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01C1(C(C(C(O1)n3cnc2c(N)ncnc23)O)O)COP(OCCCC)(=O)O
CACTVS 3.385CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C14H22N5O7P/c1-2-3-4-24-27(22,23)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,22,23)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1

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InChIKey

InChI 1.03VOMQEXIAZJZJAB-IDTAVKCVSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-butoxy(hydroxy)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 butyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-7knp:
Crystal structure of Acetyl-CoA synthetase in complex with adenosine-5'-butylphosphate from Cryptococcus neoformans var. grubii serotype A (H99)

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