BIRD-PRD_000786: Peptide inhibitor (ACE)VDV(3PX)D-CHO

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_000786
• 状態: 状態: REF ONLY
• 名称: Peptide inhibitor (ACE)VDV(3PX)D-CHO

BIRD information

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

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: 21903398

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: C₂₈H₄₇N₅O₁₁ / 化学式量: 629.7

• 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(N1C(C(=O)NC(CC(=O)O)CO)C(OC(C)C)CC1)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)CC(=O)O)C(C)C
• CACTVS 3.370: CC(C)O[CH]1CCN([CH]1C(=O)N[CH](CO)CC(O)=O)C(=O)[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](NC(C)=O)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N1CCC(C1C(=O)NC(CC(=O)O)CO)OC(C)C)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CC(C)O[C@H]1CCN([C@@H]1C(=O)N[C@H](CO)CC(O)=O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CC(=O)O)CO)OC(C)C)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C28H47N5O11/c1-13(2)22(29-16(7)35)26(41)31-18(11-21(38)39)25(40)32-23(14(3)4)28(43)33-9-8-19(44-15(5)6)24(33)27(42)30-17(12-34)10-20(36)37/h13-15,17-19,22-24,34H,8-12H2,1-7H3,(H,29,35)(H,30,42)(H,31,41)(H,32,40)(H,36,37)(H,38,39)/t17-,18-,19-,22+,23+,24-/m0/s1

InChIKey

• InChI 1.03: YRAGXXPDPDIHSK-NKGWHNIKSA-N

SYSTEMATIC NAME

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

PDBエントリ

全1件を表示しています

PDB-3rjm:
CASPASE2 IN COMPLEX WITH CHDI LIGAND 33c