ChemComp-K57: (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenz...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: K57
• 名称: 名称: (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli; 別称: KNI-577 / 日化辞名称: KNI-577

BIRD information

• タイプ: ペプチド様 / 酵素阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem)
• (R)-3-[(2S,3S)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl-butyryl]-5,5-dimethyl-thiazolidine-4-carboxylic acid tert-butylamide (PubChem)
• 4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-((2S,3S)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-1-oxo-4-phenylbutyl)-5,5-dimethyl-,(4R)- (PubChem)
• JE 533 (Scifinder)
• JE-533 (PubChem)
• Je 533 (PubChem)
• KNI 577 (Scifinder)
• KNI-577 (PubChem)
• N-(3-{(4R)-4-[N-(tert-butyl)carbamoyl]-5,5-dimethyl(1,3-thiazolidin-3-yl)}(1S,2S)-2-hydroxy-3-oxo-1-benzylpropyl) (3-hydroxy-2-methylphenyl)carboxamide (PubChem)

Annotation

• 分子機能: Inhibitor of HIV-1 protease, EC: 3.4.23.16EC: Inhibitor of HIV-1 protease, EC: 3.4.23.16 / 情報源: PubMed: 15103623

External info

• BindingDB: 714
• ChemIDplus: 186537859
• ChemSpider: 135784
• ChEBI: 179297
• ChEMBL: 54191
• PubChem: 154072
• CAS: 186537-85-9

Family

allophenylnorstatine containing aspartic protease inhibitors

kynostatin 272 / KNI-764 / KNI-577 / KNI-10772 / KNI-10006 / KNI-10075 / KNI-10562 / KNI-10673 / KNI-10681 / KNI-10683 / KNI-10729 / KNI-10074 / KNI-10265 / KNI-1689 / KNI-10033 / KNI-10395

Chemical information

組成

組成式: C₂₈H₃₇N₃O₅S / 原子数: 74 / 化学式量: 527.675 / 形式電荷: 0

その他

1mrw

PF0

005

00B

NTB

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: K57 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1MRW / 子要素: PF0, 005, 00B, NTB

履歴

作成	2002年10月11日
Other modification	2010年11月11日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C
• CACTVS 3.370: Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C
• OpenEye OEToolkits 1.7.0: Cc1c(cccc1O)C(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O

SMILES CANONICAL

• CACTVS 3.370: Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C
• OpenEye OEToolkits 1.7.0: Cc1c(cccc1O)C(=O)N[C@@H](Cc2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O

InChI

• InChI 1.03: InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1

InChIKey

• InChI 1.03: CGFVYUGIPISJQG-ACIOBRDBSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• OpenEye OEToolkits 1.7.0: (4R)-N-tert-butyl-3-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

PDBエントリ

全2件を表示しています

PDB-1mrw:
Structure of HIV protease (Mutant Q7K L33I L63I) complexed with KNI-577

PDB-1mrx:
Structure of HIV protease (Mutant Q7K L33I L63I V82F I84V ) complexed with KNI-577