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- ChemComp-5B6: [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5B6
NameName: [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C19H19N4O6P / Number of atoms: 49 / Formula weight: 430.351 / Formal charge: 0
Others

5ddw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5B6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DDW
History
Create componentSep 1, 2015
Initial releaseAug 10, 2016
External linksUniChem / ChemSpider / 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 12.01OP(OCc1cnc(c(c1C\N=C\c2cc(cc(n2)c3ccccn3)O)O)C)(O)=O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CN=Cc2cc(cc(n2)c3ccccn3)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/c2cc(cc(n2)c3ccccn3)O)O

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InChI

InChI 1.03InChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+

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InChIKey

InChI 1.03MXRNEZXMCIDZEM-AWQFTUOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.9.2[6-methyl-5-oxidanyl-4-[[(E)-(4-oxidanyl-6-pyridin-2-yl-pyridin-2-yl)methylideneamino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5ddw:
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with the PMP external aldimine adduct with Caerulomycin M

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