BIRD-PRD_000347: 1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1...

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_000347
• 状態: 状態: REF ONLY
• 名称: 1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1-phosphonoethyl]-L-glutamamide

BIRD information

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

Annotation

• 分子機能: hexapeptide phosphonate inhibitor of KSHV PROTEASE / 情報源: PubMed: 17870089

External info

• PubChem: 66575123

Family

PVYtQA-phosphonate inhibitor

1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1-phosphonoethyl]-L-glutamamide

Chemical information

組成

組成式: C₃₃H₅₂N₇O₁₁P / 化学式量: 753.78

• その他: タイプ: peptide-like

履歴

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

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C)P(=O)(O)O)CCC(=O)N)C(C)(C)C)Cc1ccc(O)cc1)C(C)C)C2N(C=O)CCC2
• CACTVS 3.370: CC(C)[CH](NC(=O)[CH]1CCCN1C=O)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C)[P](O)(O)=O)C(C)(C)C
• OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(=O)NC(CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)C2CCCN2C=O

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[P](O)(O)=O)C(C)(C)C
• OpenEye OEToolkits 1.7.6: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)[C@@H]2CCCN2C=O

InChI

• InChI 1.03: InChI=1S/C33H52N7O11P/c1-18(2)26(38-30(46)24-8-7-15-40(24)17-41)31(47)37-23(16-20-9-11-21(42)12-10-20)29(45)39-27(33(4,5)6)32(48)36-22(13-14-25(34)43)28(44)35-19(3)52(49,50)51/h9-12,17-19,22-24,26-27,42H,7-8,13-16H2,1-6H3,(H2,34,43)(H,35,44)(H,36,48)(H,37,47)(H,38,46)(H,39,45)(H2,49,50,51)/t19-,22-,23-,24?,26?,27-/m0/s1

InChIKey

• InChI 1.03: DDIWSJAHKWDJCA-KINCCLNCSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-formyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1S)-1-phosphonoethyl]-L-glutamamide
• OpenEye OEToolkits 1.7.6: 1-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-methanoylpyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3,3-dimethyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethylphosphonic acid

PDBエントリ

全1件を表示しています

PDB-2pbk:
Crystal structure of KSHV protease in complex with hexapeptide phosphonate inhibitor