ChemComp-IF1: (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: IF1
• 名称: 名称: (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid

Chemical information

組成

組成式: C₁₇H₁₈F₅N₂O₇P / 原子数: 50 / 化学式量: 488.3 / 形式電荷: 0

その他

7jx9

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: IF1 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7JX9

履歴

作成	2020年8月27日
公開	2021年1月6日

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

詳細

SMILES

• ACDLabs 12.01: C(C2CC(N=[C@H]c1c(c(ncc1COP(=O)(O)O)C)O)C(C2)C(/C(F)(F)F)=C(/F)F)(O)=O
• CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](C[CH]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O
• OpenEye OEToolkits 2.0.7: Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CC(CC2C(=C(F)F)C(F)(F)F)C(=O)O)O

SMILES CANONICAL

• CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H]2C[C@H](C[C@H]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O
• OpenEye OEToolkits 2.0.7: Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C2C[C@H](C[C@H]2C(=C(F)F)C(F)(F)F)C(=O)O)O

InChI

• InChI 1.03: InChI=1S/C17H18F5N2O7P/c1-7-14(25)11(9(4-23-7)6-31-32(28,29)30)5-24-12-3-8(16(26)27)2-10(12)13(15(18)19)17(20,21)22/h4-5,8,10,12,25H,2-3,6H2,1H3,(H,26,27)(H2,28,29,30)/b24-5+/t8-,10+,12-/m0/s1

InChIKey

• InChI 1.03: NXIZEOJYEPCEAL-UJKLFKHKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
• OpenEye OEToolkits 2.0.7: (1~{S},4~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-[1,1,3,3,3-pentakis(fluoranyl)prop-1-en-2-yl]cyclopentane-1-carboxylic acid

PDBエントリ

全1件を表示しています

PDB-7jx9:
The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1S,3S)-3-amino-4-(hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid.