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- ChemComp-6DF: [6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6DF
NameName: [6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C16H19N2O5P / Number of atoms: 43 / Formula weight: 350.306 / Formal charge: 0
Others

5g09

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DF / Model coordinates PDB-ID: 5G09
History
Create componentMar 18, 2016
Initial releaseJul 27, 2016
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 3.385C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.5Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)c2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.5Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C)c2ccccc2)O

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InChI

InChI 1.03InChI=1S/C16H19N2O5P/c1-11(13-6-4-3-5-7-13)18-9-15-14(10-23-24(20,21)22)8-17-12(2)16(15)19/h3-9,11,19H,10H2,1-2H3,(H2,20,21,22)/b18-9+/t11-/m1/s1

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InChIKey

InChI 1.03ZBWJIKYNMPWLJE-PBFYJAPKSA-N

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PDB entries

Showing all 1 items

PDB-5g09:
The crystal structure of a S-selective transaminase from Bacillus megaterium bound with R-alpha-methylbenzylamine

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