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- ChemComp-20V: 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 20V
NameName: 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic
Synonyms: PPNDS; Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitro-4',8'-disulfonic acid)

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Chemical information

Composition
Formula: C18H15N4O14PS2 / Number of atoms: 54 / Formula weight: 606.434 / Formal charge: 0
Others

4lq3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LQ3
History
Create componentAug 13, 2013
Initial releaseFeb 12, 2014
Modify synonymsJun 5, 2020
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=S(=O)(O)c3c2cc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc(c2cc([N+]([O-])=O)c3)S(=O)(=O)O
CACTVS 3.385Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)N=Nc2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1nc(N=Nc2cc3c(cc(cc3[S](O)(=O)=O)[N+]([O-])=O)c(c2)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(c(n1)/N=N/c2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O

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InChI

InChI 1.03InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+

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InChIKey

InChI 1.03CMVLDSZYDWJTCG-QZQOTICOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
OpenEye OEToolkits 1.7.63-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]-7-nitro-naphthalene-1,5-disulfonic acid

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PDB entries

Showing all 3 items

PDB-4lq3:
Crystal structure of human norovirus RNA-dependent RNA-polymerase bound to the inhibitor PPNDS

PDB-4o4r:
Murine Norovirus RdRp in complex with PPNDS

PDB-8jv8:
Cryo-EM structure of the panda P2X7 receptor in complex with PPNDS

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