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- ChemComp-D7K: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: D7K
NameName: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

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Chemical information

Composition
Formula: C20H28N4O11P3S / Number of atoms: 67 / Formula weight: 625.443 / Formal charge: 1
Others

3d7k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D7K
History
Create componentMay 22, 2008
Modify descriptorJun 4, 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 10.04O=P(O)(OP(=O)(O)O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(c3ccccc3)P(=O)(OC)O
CACTVS 3.341CO[P](O)(=O)[C](O)(c1ccccc1)c2sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(c3ccccc3)(O)P(=O)(O)OC)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CO[P@@](O)(=O)[C@@](O)(c1ccccc1)c2sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P@@](=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C20H27N4O11P3S/c1-13-17(9-10-34-38(31,32)35-37(28,29)30)39-19(24(13)12-15-11-22-14(2)23-18(15)21)20(25,36(26,27)33-3)16-7-5-4-6-8-16/h4-8,11,25H,9-10,12H2,1-3H3,(H5-,21,22,23,26,27,28,29,30,31,32)/p+1/t20-/m0/s1

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InChIKey

InChI 1.03NEEQBMRCDKRNBV-FQEVSTJZSA-O

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SYSTEMATIC NAME

ACDLabs 10.043-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0[(S)-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-hydroxy-phenyl-methyl]-methoxy-phosphinic acid

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PDB entries

Showing all 4 items

PDB-3d7k:
Crystal structure of benzaldehyde lyase in complex with the inhibitor MBP

PDB-3fsj:
Crystal structure of benzoylformate decarboxylase in complex with the inhibitor MBP

PDB-3fzn:
Intermediate analogue in benzoylformate decarboxylase

PDB-3iae:
Structure of benzaldehyde lyase A28S mutant with benzoylphosphonate

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