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- ChemComp-7B9: [5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7B9
NameName: [5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C16H22N3O7P / Number of atoms: 49 / Formula weight: 399.336 / Formal charge: 0
Others

5te2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7B9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TE2
History
Create componentSep 28, 2016
Initial releaseMay 31, 2017
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 12.01OP(O)(=O)OCc2c(CNC=1C(C=C(NC=1)CCCO)=O)c(O)c(nc2)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O

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InChI

InChI 1.03InChI=1S/C16H22N3O7P/c1-10-16(22)13(11(6-17-10)9-26-27(23,24)25)7-19-14-8-18-12(3-2-4-20)5-15(14)21/h5-6,8,19-20,22H,2-4,7,9H2,1H3,(H,18,21)(H2,23,24,25)

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InChIKey

InChI 1.03LWVUNNHCQMOSIS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 2.0.6[6-methyl-5-oxidanyl-4-[[[4-oxidanylidene-6-(3-oxidanylpropyl)-1~{H}-pyridin-3-yl]amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5te2:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a mechanism-based inhibitor

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