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- ChemComp-P89: [6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: P89
NameName: [6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C19H31N2O6P / Number of atoms: 59 / Formula weight: 414.433 / Formal charge: 0
Others

2wka

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WKA
History
Create componentJun 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationSep 26, 2018
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

CACTVS 3.385CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCC(=O)CN=Cc1c(cnc(c1O)C)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+

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InChIKey

InChI 1.03NFGPSQDCIMWBHR-DEDYPNTBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2wka:
Structure of Plp_Thr_decanoyl-CoA aldimine form of Vibrio cholerae CqsA

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