BIRD-PRD_001048: N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxo...

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_001048
• 状態: 状態: REF ONLY
• 名称: N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide

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

別称

• VDVAD-CHO (PDB)

Annotation

• 分子機能: inhibitor of Caspase 2, EC: 3.4.22.55EC: inhibitor of Caspase 2, EC: 3.4.22.55 / 情報源: PubMed: 21828056

External info

• CAS: 194022-51-0

Family

DVAD-CHO inhibitors

(3S)-5-(benzylsulfanyl)-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-4-oxopentanoic acid / Ac-Asp-Glu-Val-Asp-Aldehyde / Caspase-2 Inhibitor; Ac-VDVAD-Cho / CASPASE-7 INHIBITOR AC-DMQD-CHO / N-acetyl-L-alanyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide / N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide / N-acetyl-L-alpha-aspartyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide / Peptide inhibitor (ACE)VDV(3PX)D-CHO / N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl-L-aspartic acid

Chemical information

組成

組成式: C₂₃H₃₇N₅O₁₀ / 化学式量: 543.567

• 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)CC(=O)O)C)C(C)C)CC(=O)O)C(NC(=O)C)C(C)C
• CACTVS 3.370: CC(C)[CH](NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C=O
• OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C23H37N5O10/c1-10(2)18(25-13(6)30)23(38)27-15(8-17(33)34)21(36)28-19(11(3)4)22(37)24-12(5)20(35)26-14(9-29)7-16(31)32/h9-12,14-15,18-19H,7-8H2,1-6H3,(H,24,37)(H,25,30)(H,26,35)(H,27,38)(H,28,36)(H,31,32)(H,33,34)/t12-,14+,15?,18-,19-/m0/s1

InChIKey

• InChI 1.03: OOGHGBCRVSBUHH-SMCZCCJTSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-valyl-L-alpha-aspartyl-L-valyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide
• OpenEye OEToolkits 1.7.6: (3S)-3-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid

PDBエントリ

全3件を表示しています

PDB-3r6g:
Crystal structure of active caspase-2 bound with Ac-VDVAD-CHO

PDB-3r6l:
Caspase-2 T380A bound with Ac-VDVAD-CHO

PDB-8vp4:
Crystal Structure of JF1cpCasp2 with Peptide Inhibitor AcVDVAD-CHO