BIRD-PRD_000313: MeOSuc-Ala-Ala-Pro-boroIle

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_000313
• 状態: 状態: REF ONLY
• 名称: MeOSuc-Ala-Ala-Pro-boroIle

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-alanyl-L-alanyl-N-[(1R,2R)-1-(dihydroxyboranyl)-2-methylbutyl]-L-prolinamide (PDB)

Annotation

• 分子機能: inhibitor of alpha-lytic protease , EC: 3.4.21.12EC: inhibitor of alpha-lytic protease , EC: 3.4.21.12 / 情報源: PubMed: 2611204

Family

AAP-boronic acid inhibitors

MeOSuc-Ala-Ala-Pro-boroIle / METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID / O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine / METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID / N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-prolinamide / N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide

Chemical information

組成

組成式: C₂₁H₃₇BN₄O₈ / 化学式量: 484.351

• 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(B(O)O)C(C)CC)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
• CACTVS 3.370: CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCC(=O)OC)B(O)O
• OpenEye OEToolkits 1.7.6: B(C(C(C)CC)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O

SMILES CANONICAL

• CACTVS 3.370: CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)B(O)O
• OpenEye OEToolkits 1.7.6: B([C@H]([C@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O

InChI

• InChI 1.03: InChI=1S/C21H37BN4O8/c1-6-12(2)18(22(32)33)25-20(30)15-8-7-11-26(15)21(31)14(4)24-19(29)13(3)23-16(27)9-10-17(28)34-5/h12-15,18,32-33H,6-11H2,1-5H3,(H,23,27)(H,24,29)(H,25,30)/t12-,13+,14?,15-,18+/m1/s1

InChIKey

• InChI 1.03: KSCZZMOJVQQQJT-YHGCNDIMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R,2R)-1-(dihydroxyboranyl)-2-methylbutyl]-L-prolinamide
• OpenEye OEToolkits 1.7.6: [(1R,2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-methyl-butyl]boronic acid

PDBエントリ

全1件を表示しています

PDB-1p04:
STRUCTURE ANALYSIS OF SPECIFICITY. ALPHA-LYTIC PROTEASE COMPLEXES WITH ANALOGUES OF REACTION INTERMEDIATES