BIRD-PRD_000316: METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID

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_000316
• 状態: 状態: REF ONLY
• 名称: METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC 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

別称

• (R)-N-(4-Methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-(1-borono-2-methylpropyl)-L-prolinamide (ChemSpider)
• Maap-borov (PubChem)
• Maap-borovthoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-(1-borono-2-methylpropyl)-L-prolinamide (ChemSpider)
• Meosuc-ala-ala-pro-boroval (PubChem)
• Meosuc-ala-ala-pro-borovalutyl)-L-alanyl-L-alanyl-N-(1-borono-2-methylpropyl)-L-prolinamide (ChemSpider)
• O-Methyl-succinyl-alanyl-alanyl-prolyl-borovaline (PubChem)
• O-Methyl-succinyl-alanyl-alanyl-prolyl-borovaline-N-(1-borono-2-methylpropyl)-L-prolinamide (ChemSpider)
• [(1R)-1-[[(2S)-1-[(2S)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl] boronic acid (PubChem)
• [(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl] amino]-2-methylpropyl] boronic acid (PubChem)

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

External info

• ChemIDplus: 094242736
• ChemSpider: 4589125
• ChemSpider: 8520097
• PubChem: 10344639
• PubChem: 5486914
• CAS: 94242-73-6

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: C₂₀H₃₅BN₄O₈ / 化学式量: 470.325

• 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)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
• CACTVS 3.370: COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](B(O)O)C(C)C
• OpenEye OEToolkits 1.7.6: B(C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O

SMILES CANONICAL

• CACTVS 3.370: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C
• OpenEye OEToolkits 1.7.6: B([C@H](C(C)C)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/C20H35BN4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17,31-32H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t12-,13?,14?,17-/m0/s1

InChIKey

• InChI 1.03: YPHQJTAKLOESOF-VWLISTAJSA-N

SYSTEMATIC NAME

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

PDBエントリ

全4件を表示しています

PDB-1p03:
STRUCTURE ANALYSIS OF SPECIFICITY. ALPHA-LYTIC PROTEASE COMPLEXES WITH ANALOGUES OF REACTION INTERMEDIATES

PDB-1p10:
STRUCTURAL PLASTICITY AS A DETERMINANT OF ENZYME SPECIFICITY. CREATING BROADLY SPECIFIC PROTEASES

PDB-2h5d:
0.9A resolution crystal structure of alpha-lytic protease complexed with a transition state analogue, MeOSuc-Ala-Ala-Pro-Val boronic acid

PDB-2lpr:
STRUCTURAL BASIS FOR BROAD SPECIFICITY IN ALPHA-LYTIC PROTEASE MUTANTS