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- ChemComp-5FA: ADENOSINE-5'-PENTAPHOSPHATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 5FA
NameName: adenosine-5'-pentaphosphate

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Chemical information

Composition
Formula: C10H18N5O19P5 / Number of atoms: 57 / Formula weight: 667.141 / Formal charge: 0
Others

1vc8

A

Type: RNA LINKING / PDB classification: ATOMN / One letter code: A / Three letter code: 5FA / Model coordinates PDB-ID: 1VC8 / Parent comp.: A
History
Create componentMar 10, 2004
Modify descriptorJun 4, 2011
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 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03WYJWVZZCMBUPSP-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-1vc8:
Crystal Structure of a T.thermophilus HB8 Ap6A Hydrolase Ndx1-Ap6A Complex

PDB-5xd1:
Crystal structure of Mycobacterium smegmatis MutT1 in complex with Ap5A, ATP and magnesium

PDB-5xd2:
Crystal structure of Mycobacterium smegmatis MutT1 in complex with Ap5A, ATP and manganese

PDB-6pvv:
RNase A in complex with p5A

PDB-7auq:
Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with Ap5A and Ca2+

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