ChemComp-EQJ: (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-y...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: EQJ
• 名称: 名称: (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine

Chemical information

組成

組成式: C₁₄H₂₂N₅O₇P / 原子数: 49 / 化学式量: 403.328 / 形式電荷: 0

その他

6c8t

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: EQJ / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6C8T

履歴

作成	2018年1月28日
公開	2018年9月5日

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

詳細

SMILES

• ACDLabs 12.01: Cc1ncc(COP(O)(=O)O)c(\C=N\C(CCCNC(\N)=N)C(=O)O)c1O
• CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O
• OpenEye OEToolkits 2.0.6: Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N)C(=O)O)O

SMILES CANONICAL

• CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCCNC(N)=N)C(O)=O)c1O
• OpenEye OEToolkits 2.0.6: [H]/N=C(/N)\NCCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1

InChIKey

• InChI 1.03: PFHOMURYEGODJI-GBCOYWTISA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine
• OpenEye OEToolkits 2.0.6: (2~{S})-5-carbamimidamido-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic acid

PDBエントリ

全4件を表示しています

PDB-5bk7:
The structure of MppP E15A mutant soaked with the substrate L-arginine

PDB-6c8t:
The structure of MppP soaked with the substrate L-Arg

PDB-6c92:
The structure of MppP soaked with the product 2-ketoarginine

PDB-8jt3:
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with amino donor L-Arg