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- ChemComp-GUO: [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: GUO
NameName: [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C15H25N5O15P2 / Number of atoms: 62 / Formula weight: 577.331 / Formal charge: 0
Others

5ahf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GUO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AHF
History
Create componentFeb 5, 2015
Initial releaseSep 2, 2015
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N=CN[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CNC3C(C(C(O3)COP(=O)(O)O)O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/N=C/N[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

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InChIKey

InChI 1.03QOUSHGMTBIIAHR-KEOHHSTQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 7 items

5a5w

5abt

5ahf

5ahi

5g4w

7ac8

9fcf

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