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- ChemComp-PL8: [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: PL8
NameName: [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-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

3tfu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PL8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TFU
History
Create componentSep 20, 2011
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=C2C(NCc1c(cnc(c1O)C)COP(=O)(O)O)=CC=C(N2)CCCO
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O

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InChI

InChI 1.03InChI=1S/C16H22N3O7P/c1-10-15(21)13(11(7-17-10)9-26-27(23,24)25)8-18-14-5-4-12(3-2-6-20)19-16(14)22/h4-5,7,18,20-21H,2-3,6,8-9H2,1H3,(H,19,22)(H2,23,24,25)

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InChIKey

InChI 1.03DNUFYYJENFLUSM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.2[6-methyl-5-oxidanyl-4-[[[2-oxidanylidene-6-(3-oxidanylpropyl)-1H-pyridin-3-yl]amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3tfu:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, post-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor

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