ChemComp-TPU: 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-T...

Basic information

• Entry: Database: PDB chemical components / ID: TPU
• Name: Name: 2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethyl trihydrogen diphosphate

Chemical information

Composition

Formula: C₁₁H₁₈N₆O₇P₂ / Number of atoms: 44 / Formula weight: 408.244 / Formal charge: 0

Others

2wvg

Type: non-polymer / PDB classification: HETAIN / Three letter code: TPU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WVG

History

Create component	Oct 16, 2009
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

• External links: UniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=P(O)(O)OP(=O)(OCCc1nnn(c1C)Cc2cnc(nc2N)C)O
• CACTVS 3.352: Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
• OpenEye OEToolkits 1.6.1: Cc1c(nnn1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.352: Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
• OpenEye OEToolkits 1.6.1: Cc1c(nnn1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C11H18N6O7P2/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)15-16-17(7)6-9-5-13-8(2)14-11(9)12/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,12,13,14)(H2,18,19,20)

InChIKey

• InChI 1.03: WHMXQEYVWLIXHH-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethyl trihydrogen diphosphate
• OpenEye OEToolkits 1.6.1: 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-methyl-1,2,3-triazol-4-yl]ethyl phosphono hydrogen phosphate

PDB entries

Showing all 2 items

PDB-2wva:
Structural insights into the pre-reaction state of pyruvate decarboxylase from Zymomonas mobilis

PDB-2wvg:
Structural insights into the pre-reaction state of pyruvate decarboxylase from Zymomonas mobilis