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- ChemComp-MZU: 4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosph... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZU
NameName: 4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid

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Chemical information

Composition
Formula: C9H14N3O9P / Number of atoms: 36 / Formula weight: 339.196 / Formal charge: 0
Others

8aoz

Type: non-polymer / PDB classification: HETAIN / Three letter code: MZU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AOZ
History
Create componentAug 9, 2022
Initial releaseSep 7, 2022
Modify descriptorSep 23, 2023
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

CACTVS 3.385Nc1c([nH]nc1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O
OpenEye OEToolkits 2.0.7C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Nc1c([nH]nc1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O

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InChI

InChI 1.06InChI=1S/C9H14N3O9P/c10-3-4(11-12-5(3)9(15)16)8-7(14)6(13)2(21-8)1-20-22(17,18)19/h2,6-8,13-14H,1,10H2,(H,11,12)(H,15,16)(H2,17,18,19)/t2-,6-,7-,8+/m1/s1

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InChIKey

InChI 1.06KFBPDQGSYVBBLS-UOQNBVRUSA-N

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PDB entries

Showing all 1 items

PDB-8aoz:
ForT Mutant L24A

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