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- ChemComp-EN0: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: EN0
NameName: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

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Chemical information

Composition
Formula: C14H21FN4O11P3S / Number of atoms: 55 / Formula weight: 565.321 / Formal charge: 1
Others

5d6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EN0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D6R
History
Create componentAug 13, 2015
Initial releaseJul 20, 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

ACDLabs 12.01Cc2ncc(C[n+]1c(c(sc1/C(O)=C(\F)P(O)(O)=O)CCOP(=O)(O)OP(O)(=O)O)C)c(n2)N
CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2C(O)=C(F)[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 1.9.2Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=C(F)P(=O)(O)O)O)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2\C(O)=C(/F)[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 1.9.2Cc1c(sc([n+]1Cc2cnc(nc2N)C)/C(=C(\F)/P(=O)(O)O)/O)CCOP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H20FN4O11P3S/c1-7-10(3-4-29-33(27,28)30-32(24,25)26)34-14(11(20)12(15)31(21,22)23)19(7)6-9-5-17-8(2)18-13(9)16/h5H,3-4,6H2,1-2H3,(H7-,16,17,18,20,21,22,23,24,25,26,27,28)/p+1

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InChIKey

InChI 1.03PVRNEYSMVSDDAI-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.013-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.9.2[(Z)-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-fluoranyl-2-oxidanyl-ethenyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5d6r:
Acetolactate Synthase from Klebsiella pneumoniae in Complex with Mechanism-Based Inhibitor

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