ChemComp-BIG: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(b...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: BIG
• 名称: 名称: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol; 別称: butylthio-DADMe-Immucillin A; 日化辞名称: 7-[[(3R,4S)-3-ヒドロキシ-4-(ブチルチオメチル)-1-ピロリジニル]メチル]-5H-ピロロ[3,2-d(以下略)

Chemical information

組成

組成式: C₁₆H₂₅N₅OS / 原子数: 48 / 化学式量: 335.468 / 形式電荷: 0

その他

3dp9

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: BIG / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3DP9

履歴

作成	2008年7月10日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

• 外部リンク: UniChem / BindingDB / Brenda / ChEMBL / DrugBank / 日化辞 / PubChem / PubChem_TPharma / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
• CACTVS 3.341: CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
• OpenEye OEToolkits 1.5.0: CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N

SMILES CANONICAL

• CACTVS 3.341: CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
• OpenEye OEToolkits 1.5.0: CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

InChI

• InChI 1.03: InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1

InChIKey

• InChI 1.03: LTSUEVPGSXUJHT-OLZOCXBDSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
• OpenEye OEToolkits 1.5.0: (1S,3R,4S)-1-[(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol

PDBエントリ

全6件を表示しています

PDB-3dp9:
Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin A

PDB-4f3c:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Salmonella enterica with butyl-thio-DADMe-Immucillin-A

PDB-4ffs:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Helicobacter pylori with butyl-thio-DADMe-Immucillin-A

PDB-4wkc:
Crystal structure of Escherichia coli 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin-A

PDB-5tc5:
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with butylthio-DADMe-Immucillin-A and chloride

PDB-6ayr:
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-DADMe-Immucillin-A