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- ChemComp-UO6: 4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: UO6
NameName: 4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid
Synonyms: Ppads

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Chemical information

Composition
Formula: C14H14N3O12PS2 / Number of atoms: 46 / Formula weight: 511.378 / Formal charge: 0
Others

8jjd
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: UO6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JJD
History
Create componentJun 10, 2023
Initial releaseNov 29, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem_TPharma / SureChEMBL / 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 3.385Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O

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InChI

InChI 1.06InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+

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InChIKey

InChI 1.06PNFZSRRRZNXSMF-WUKNDPDISA-N

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PDB entries

Showing all 1 items

PDB-8jv7:
Cryo-EM structure of the panda P2X7 receptor in complex with PPADS

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