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- ChemComp-2UH: N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 2UH
NameName: N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)

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Chemical information

Composition
Formula: C16H26N6O12P2 / Number of atoms: 62 / Formula weight: 556.358 / Formal charge: 0
Others

4phf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2UH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PHF
History
Create componentMay 8, 2014
Initial releaseMay 28, 2014
Modify descriptorSep 5, 2014
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)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(NCCCNC(=O)CC)NC1=O)C(O)C3O
CACTVS 3.385CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2CCC(=O)NCCCNC1=Nc2c(ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N1

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SMILES CANONICAL

CACTVS 3.385CCC(=O)NCCCNC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2CCC(=O)NCCCNC1=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N1

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InChI

InChI 1.03InChI=1S/C16H26N6O12P2/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(33-15)6-32-36(30,31)34-35(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03CGASFCBZSMWGLJ-PMXXHBEXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.9.2[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[6-oxidanylidene-2-[3-(propanoylamino)propylamino]-1H-purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4phf:
Crystal structure of Ypt7 covalently modified with GDP

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