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- ChemComp-GT1: [5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl dihydrog... -

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Basic information

EntryDatabase: PDB chemical components / ID: GT1
NameName: [5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Synonyms: ginkgotoxin, phosphorylated
Commenttoxin*YM

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Chemical information

Composition
Formula: C9H14NO6P / Number of atoms: 31 / Formula weight: 263.184 / Formal charge: 0
Others

4en4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GT1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EN4
History
Create componentApr 13, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / 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

ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1COC)C
CACTVS 3.370COCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)COC)O

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SMILES CANONICAL

CACTVS 3.370COCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)COC)O

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InChI

InChI 1.03InChI=1S/C9H14NO6P/c1-6-9(11)8(5-15-2)7(3-10-6)4-16-17(12,13)14/h3,11H,4-5H2,1-2H3,(H2,12,13,14)

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InChIKey

InChI 1.03RFYDYCIMPLKICN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[4-(methoxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4en4:
Crystal Structure of the Ternary Human PL Kinase-Ginkgotoxin-MgATP Complex

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