[(2R,3S,4R)-5-[[amino-[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]methylidene]amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 咪唑核糖核苷和核糖核苷酸
• 英文名称: [(2R,3S,4R)-5-[[amino-[5-carbamoyl-3-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]methylidene]amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• 化学式: C₁₅H₂₅N₅O₁₅P₂
• 分子量: 577.33
• InChiKey: BQWBXOUTJBPRBR-ZNHNWVFESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.9
• 重原子数：
  37
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  332
• 氢给体数：
  10
• 氢受体数：
  17

文献信息

• Probe compound for detecting and isolating enzymes and means and methods using the same
  申请人：Helmholtz-Zentrum für Infektionsforschung GmbH

  公开号：EP2230312A1

  公开（公告）日：2010-09-22

  The present invention relates to a probe compound that can comprise any substrate or metabolite of an enzymatic reaction in addition to an indicator component, such as, for example, a fluorescence dye, or the like. Moreover, the present invention relates to means for detecting enzymes in form of an array, which comprises any number of probe compounds of the invention which each comprise a different metabolite of interconnected metabolites representing the central pathways in all forms of life. Moreover, the present invention relates to a method for detecting enzymes involving the application of cell extracts or the like to the array of the invention which leads to reproducible enzymatic reactions with the substrates. These specific enzymatic reactions trigger the indicator (e.g. a fluorescence signal) and bind the enzymes to the respective cognate substrates. Moreover, the invention relates to means for isolating enzymes in form of nanoparticles coated with the probe compound of the invention. The immobilisation of the cognate substrates or metabolites on the surface of nanoparticles by means of the probe compounds allows capturing and isolating the respective enzyme, e.g. for subsequent sequencing.

  本发明涉及一种探针化合物，它可以包括酶反应的任何底物或代谢物，此外还包括指示成分，例如荧光染料或类似物。此外，本发明还涉及以阵列形式检测酶的方法，该阵列由任意数量的本发明探针化合物组成，每种探针化合物由代表所有生命形式中中心途径的相互关联的代谢物中的不同代谢物组成。此外，本发明还涉及一种检测酶的方法，该方法涉及将细胞提取物或类似物应用于本发明的阵列，从而导致与底物发生可重复的酶反应。这些特定的酶反应会触发指示剂（如荧光信号），并将酶与各自的同源底物结合。此外，本发明还涉及以涂覆有本发明探针化合物的纳米颗粒形式分离酶的方法。通过探针化合物将同源底物或代谢物固定在纳米颗粒表面，可以捕获和分离相应的酶，例如用于后续测序。
• Compositions and methods for modeling saccharomyces cerevisiae metabolism
  申请人：The Regents of The University of California

  公开号：EP2463654A1

  公开（公告）日：2012-06-13

  The invention provides an in silica model for determining a S. cerevisiae physiological function. The model includes a data structure relating a plurality of S. cerevisiae reactants to a plurality of S. cerevisiae reactions, a constraint set for the plurality of S. cerevisiae reactions, and commands for determining a distribution of flux through the reactions that is predictive of a S. cerevisiae physiological function. A model of the invention can further include a gene database containing information characterizing the associated gene or genes. The invention further provides methods for making an in silica S. cerevisiae model and methods for determining a S. cerevisiae physiological function using a model of the invention. The invention provides an in silica model for determining a S. cerevisiae physiological function. The model includes a data structure relating a plurality of S. cerevisiae reactants to a plurality of S. cerevisiae reactions, a constraint set for the plurality of S. cerevisiae reactions, and commands for determining a distribution of flux through the reactions that is predictive of a S. cerevisiae physiological function. A model of the invention can further include a gene database containing information characterizing the associated gene or genes. The invention further provides methods for making an in silica S. cerevisiae model and methods for determining a S. cerevisiae physiological function using a model of the invention.

  本发明提供了一种用于确定酿酒葡萄孢菌生理功能的硅胶模型。该模型包括一个将多个酿酒葡萄孢反应物与多个酿酒葡萄孢反应相关联的数据结构、多个酿酒葡萄孢反应的约束集，以及用于确定通过反应的通量分布的指令，该通量分布可预测酿酒葡萄孢的生理功能。本发明的模型可进一步包括一个基因数据库，其中包含表征相关基因的信息。本发明进一步提供了硅胶中酿酒葡萄孢模型的制作方法和使用本发明模型确定酿酒葡萄孢生理功能的方法。本发明提供了一种用于确定酿酒葡萄孢菌生理功能的硅胶模型。该模型包括将多个酿酒葡萄孢反应物与多个酿酒葡萄孢反应相关联的数据结构、多个酿酒葡萄孢反应的约束集，以及用于确定通过反应的通量分布的指令，该通量分布可预测酿酒葡萄孢的生理功能。本发明的模型可进一步包括一个基因数据库，其中包含表征相关基因的信息。本发明进一步提供了制作硅胶葡萄孢菌模型的方法和使用本发明模型确定葡萄孢菌生理功能的方法。
• US7751981B2
  申请人：——

  公开号：US7751981B2

  公开（公告）日：2010-07-06
• US8170852B2
  申请人：——

  公开号：US8170852B2

  公开（公告）日：2012-05-01
• [EN] METHOD FOR PREDICTING DRUG TARGETS AND SCREENING FOR DRUGS FOR PATHOGENIC MICROORGANISMS USING ESSENTIAL METABOLITES<br/>[FR] MÉTHODE DE PRÉDICTION DE CIBLES DE MÉDICAMENT ET CRIBLAGE DE MÉDICAMENTS DESTINÉS À DÉTECTER DES MICROORGANISMES PATHOGÈNES AU MOYEN DE MÉTABOLITES ESSENTIELS
  申请人：KOREA ADVANCED INST SCI & TECH

  公开号：WO2011034397A2

  公开（公告）日：2011-03-24

  본 발명은 필수 대사산물을 이용한 병원성 미생물의 약물 표적 예측 및 약물 탐색 방법에 관한 것으로, 보다 구체적으로는 대상 미생물을 선정하고, 선정된 미생물의 대사 네트워크 모델을 구축한 후, 필수 대사산물 분석 (metabolite essentiality) 방법을 적용하여 세포 성장에 필수적인 대사산물을 예측하고, 이들 중 유통 대사산물（currency metabolite) 및 소비하는 반응식의 개수가 기준 미달인 필수 대사산물들 제거한 후, 남은 필수 대사산물들과 이들을 소비하는 효소가 숙주의 대사에 없는 것들만을 추가 선별함으로써, 효율적인 병원성 미생물의 약물 표적 효소 또는 이를 코딩하는 약물 표적 유전자를 스크리닝하는 방법 및 이들 병원성 미생물의 성장을 억제할 수 있는 약물을 선별하는 스크리닝 방법에 관한 것이다.