BIRD-PRD_000330: (5S,8R,11S)-8-(2-carboxyethyl)-5-(carboxymethyl)-14-(4-ethoxy-4-o...

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_000330
• 状態: 状態: REF ONLY
• 名称: (5S,8R,11S)-8-(2-carboxyethyl)-5-(carboxymethyl)-14-(4-ethoxy-4-oxobutanoyl)-11-(1-methylethyl)-3,6,9,12-tetraoxo-1-phe nyl-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid

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: aza-peptide Michael acceptor Inhibitor of CASPASE-3, EC: 3.4.22.56EC: aza-peptide Michael acceptor Inhibitor of CASPASE-3, EC: 3.4.22.56 / 情報源: PubMed: 16970398

External info

• ChemSpider: 7828111
• PubChem: 9549189

Family

AZA-PEPTIDE MICHAEL ACCEPTOR INHIBITORS

(5S,8R,11S)-8-(2-carboxyethyl)-5-(carboxymethyl)-14-(4-ethoxy-4-oxobutanoyl)-11-(1-methylethyl)-3,6,9,12-tetraoxo-1-phe nyl-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid / Cbz-Asp-Glu-Val-AAsp-CHCH-CON(CH3)CH2Ph / Cbz-Leu-Glu-Thr-AAsp-CHCH-CON-tetrahydroquinoline / (5S, 8R, 11S)-14-[4-(BENZYLOXY)-4-OXOBUTANOYL]-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-11- (1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID

Chemical information

組成

組成式: C₃₀H₄₁N₅O₁₄ / 化学式量: 695.672

• 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(OCC)CCC(=O)N(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: CCOC(=O)CCC(=O)N(CC(O)=O)NC(=O)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(C)C
• OpenEye OEToolkits 1.7.6: CCOC(=O)CCC(=O)N(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C30H41N5O14/c1-4-48-25(43)13-11-21(36)35(15-24(41)42)34-29(46)26(17(2)3)33-27(44)19(10-12-22(37)38)31-28(45)20(14-23(39)40)32-30(47)49-16-18-8-6-5-7-9-18/h5-9,17,19-20,26H,4,10-16H2,1-3H3,(H,31,45)(H,32,47)(H,33,44)(H,34,46)(H,37,38)(H,39,40)(H,41,42)

InChIKey

• InChI 1.03: FOHMRAVZGAMOAV-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (5S,8R,11S)-8-(2-carboxyethyl)-5-(carboxymethyl)-14-(4-ethoxy-4-oxobutanoyl)-3,6,9,12-tetraoxo-1-phenyl-11-(propan-2-yl)-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name)
• OpenEye OEToolkits 1.7.6: (4S)-5-[[(2S)-1-[2-(4-ethoxy-4-oxidanylidene-butanoyl)-2-(2-hydroxy-2-oxoethyl)hydrazinyl]-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2件を表示しています

PDB-2c1e:
Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.

PDB-2c2k:
Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.