BIRD-PRD_000673: CBZ-ASP-GLU-VAL-azaASP-EP-COO-CH2PH

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_000673
• 状態: 状態: REF ONLY
• 名称: CBZ-ASP-GLU-VAL-azaASP-EP-COO-CH2PH

BIRD information

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

別称

• (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(2S,3S)-3-phenylmethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-hydroxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem)
• 5-[[(2S)-1-[2-(carboxymethyl)-2-[(2S,3S)-3-phenylmethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-hydroxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem)

Annotation

• 分子機能: Inhibitor of CASPASE-3,-EC: 3.4.22. / 情報源: PubMed: 16866351

External info

• ChemSpider: 9574966
• ChEMBL: 38522
• PubChem: 11400070
• PubChem: 44286790

Family

AZA-PEPTIDE EPOXIDE INHIBITORS

CBZ-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph / CBZ-ILE-GLU-THR-azaASP-EP-CO-ALA-NH-CH2-PH / CBZ-ASP-GLU-VAL-azaASP-EP-CO-NH-CH2PH / CBZ-ASP-GLU-VAL-azaASP-EP-COO-CH2PH / CBZ-ASP-GLU-VAL-azaASP-EP-CO-N(CH2PH)2

Chemical information

組成

組成式: C₃₅H₄₃N₅O₁₅ / 化学式量: 773.74

• 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(OCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)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)NN(CC(O)=O)C(=O)C[CH](O)C(=O)OCc2ccccc2
• OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)OCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2

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)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc2ccccc2
• OpenEye OEToolkits 1.7.6: CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)OCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2

InChI

• InChI 1.03: InChI=1S/C35H43N5O15/c1-20(2)30(33(51)39-40(17-29(47)48)26(42)16-25(41)34(52)54-18-21-9-5-3-6-10-21)38-31(49)23(13-14-27(43)44)36-32(50)24(15-28(45)46)37-35(53)55-19-22-11-7-4-8-12-22/h3-12,20,23-25,30,41H,13-19H2,1-2H3,(H,36,50)(H,37,53)(H,38,49)(H,39,51)(H,43,44)(H,45,46)(H,47,48)

InChIKey

• InChI 1.03: GBVXSYDAHUIHKK-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (5S,8R,11S)-14-[(3R)-4-(benzyloxy)-3-hydroxy-4-oxobutanoyl]-8-(2-carboxyethyl)-5-(carboxymethyl)-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-(2-hydroxy-2-oxoethyl)-2-[(3S)-3-oxidanyl-4-oxidanylidene-4-phenylmethoxy-butanoyl]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1件を表示しています

PDB-2cnk:
Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors.