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- ChemComp-3SO: {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SO
NameName: {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C19H19N2O6P / Number of atoms: 47 / Formula weight: 402.338 / Formal charge: 0
Others

4obv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OBV
History
Create componentOct 20, 2014
Initial releaseOct 29, 2014
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=P(O)(O)OCc1cnc(c(O)c1\C=C\C(=O)Cc3c2ccccc2nc3)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)Cc2c[nH]c3ccccc23)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)Cc2c[nH]c3c2cccc3)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=C\C(=O)Cc2c[nH]c3ccccc23)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)Cc2c[nH]c3c2cccc3)O

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InChI

InChI 1.03InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+

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InChIKey

InChI 1.03UHCJSBYGRGJECF-VOTSOKGWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[4-[(E)-4-(1H-indol-3-yl)-3-oxidanylidene-but-1-enyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4obv:
Ruminococcus gnavus tryptophan decarboxylase RUMGNA_01526 (alpha-FMT)

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