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- ChemComp-VNP: 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDROXY(PHOSPHO... -

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Basic information

EntryDatabase: PDB chemical components / ID: VNP
NameName: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-I
Synonyms: THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL]-4-METHYL-1-THIA-3-AZON

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Chemical information

Composition
Formula: C12H20N5O6P2S / Number of atoms: 46 / Formula weight: 424.33 / Formal charge: 1
Others

2g9z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VNP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2G9Z
History
Create componentMar 14, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=P(O)(O)NP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)N[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(NP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)N[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(NP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C12H19N5O6P2S/c1-8-11(3-4-23-25(21,22)16-24(18,19)20)26-7-17(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,16,18,19,20,21,22)/p+1

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InChIKey

InChI 1.03LWNISHVQCROCTL-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.043-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0[[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]amino]phosphonic acid

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PDB entries

Showing all 1 items

PDB-2g9z:
Thiamin pyrophosphokinase from Candida albicans

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