ChemComp-TDK: 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: TDK
• 名称: 名称: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium; 別称: 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE

Chemical information

組成

組成式: C₁₅H₂₆N₄O₁₁P₃S / 原子数: 60 / 化学式量: 563.373 / 形式電荷: 1

その他

2ez9

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: TDK / 理論座標の詳細: Corina / モデル座標のPDB-ID: 2EZ9

履歴

作成	2005年12月1日
記述子を修正	2011年6月4日
記述子を修正	2012年1月5日
座標を修正	2012年1月5日
Modify synonyms	2021年3月1日

• 外部リンク: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(P(=O)(OC)O)C
• CACTVS 3.385: CO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
• OpenEye OEToolkits 1.7.5: Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(O)P(=O)(O)OC)CCOP(=O)(O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: CO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
• OpenEye OEToolkits 1.7.5: Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)[P@@](=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C15H25N4O11P3S/c1-9-12(5-6-29-33(26,27)30-32(23,24)25)34-14(15(3,20)31(21,22)28-4)19(9)8-11-7-17-10(2)18-13(11)16/h7,20H,5-6,8H2,1-4H3,(H5-,16,17,18,21,22,23,24,25,26,27)/p+1/t15-/m0/s1

InChIKey

• InChI 1.03: ILGXNMPRCMTAOK-HNNXBMFYSA-O

SYSTEMATIC NAME

• ACDLabs 10.04: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
• OpenEye OEToolkits 1.5.0: [(1S)-1-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-1-hydroxy-ethyl]-methoxy-phosphinic acid

PDBエントリ

全6件を表示しています

PDB-2ez9:
Pyruvate oxidase variant F479W in complex with reaction intermediate analogue 2-phosphonolactyl-thiamin diphosphate

PDB-2g25:
E. Coli Pyruvate Dehydrogenase Phosphonolactylthiamin Diphosphate Complex

PDB-2g28:
E. Coli Pyruvate Dehydrogenase H407A variant Phosphonolactylthiamin Diphosphate Complex

PDB-2qtc:
E. coli Pyruvate dehydrogenase E1 component E401K mutant with phosphonolactylthiamin diphosphate

PDB-6ouv:
1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Deinococcus radiodurans with methylacetylphosphonate (MAP) bound

PDB-8beo:
Crystal structure of E. coli glyoxylate carboligase mutant I393A with MAP