BIRD-PRD_000277: N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)...

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_000277
• 状態: 状態: REF ONLY
• 名称: N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymethyl)-3-chloro-2-oxopropyl]-L-valinamide

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

• L-Valinamide, N-[(phenylmethoxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymethyl)-3-chloro-2-oxopropyl]-(9CI) (Scifinder)
• Z-DEVD-CMK (Beilstein)

Annotation

• 分子機能: CASPASE-3 Inhibitor / 情報源: PubMed: 16787777

External info

• ChemSpider: 8071362
• PubChem: 9895697

Family

DEVD-chloromethyl ketone inhibitors

N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymethyl)-3-chloro-2-oxopropyl]-L-valinamide / GLU-VAL-DEHYDROXYMETHYLASPARTIC ACID INHIBITOR / Ac-Asp-Glu-Val-Asp-CMK / Ac-Asp-Glu-Val-Akz-CMK

Chemical information

組成

組成式: C₂₇H₃₅ClN₄O₁₂ / 化学式量: 643.039

• 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: ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O
• CACTVS 3.370: CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](CC(O)=O)C(=O)CCl
• OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CCl
• OpenEye OEToolkits 1.7.6: CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1

InChI

• InChI 1.03: InChI=1S/C27H35ClN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39)

InChIKey

• InChI 1.03: GRXANEWUMQJHCJ-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-4-chloro-3-oxobutan-2-yl]-L-valinamide
• OpenEye OEToolkits 1.7.6: (4S)-5-[[(2S)-1-[[(3S)-5-chloranyl-1-oxidanyl-1,4-bis(oxidanylidene)pentan-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid

PDBエントリ

全3件を表示しています

PDB-2cjx:
Extended substrate recognition in caspase-3 revealed by high resolution X-ray structure analysis

PDB-2cjy:
Extended substrate recognition in caspase-3 revealed by high resolution X-ray structure analysis

PDB-2dko:
Extended substrate recognition in caspase-3 revealed by high resolution X-ray structure analysis