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- ChemComp-SH5: 5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: SH5
NameName: 5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C18H27BrN5O8P / Number of atoms: 60 / Formula weight: 552.313 / Formal charge: 0
Others

4pdu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SH5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PDU
History
Create componentApr 24, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 15, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01BrCCCCCCCC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCCCBr)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCCCCBr)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCCCBr)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCCCCCBr)O)O)N

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InChI

InChI 1.03InChI=1S/C18H27BrN5O8P/c19-7-5-3-1-2-4-6-12(25)32-33(28,29)30-8-11-14(26)15(27)18(31-11)24-10-23-13-16(20)21-9-22-17(13)24/h9-11,14-15,18,26-27H,1-8H2,(H,28,29)(H2,20,21,22)/t11-,14-,15-,18-/m1/s1

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InChIKey

InChI 1.03UBTOIYSSWKLJCN-XKLVTHTNSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.9.2[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 8-bromanyloctanoate

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PDB entries

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PDB-5ich:
Crystal structure of Enterococcus faecalis lipoate-protein ligase A (lplA-2) in complex with 8BO-AMP

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