BIRD-PRD_000315: O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine

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_000315
• 状態: 状態: REF ONLY
• 名称: O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine

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

• Maap-borof (PubChem, ChemSpider)
• Meosuc-ala-ala-pro-borophe (PubChem, ChemSpider)
• O-Methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine (PubChem, ChemSpider)

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: 097590108
• MESH: C084717
• ChemSpider: 4590894
• ChemSpider: 8657124
• PubChem: 10481717
• PubChem: 5492190
• CAS: 97590-10-8

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: C₂₄H₃₅BN₄O₈ / 化学式量: 518.368

• 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)Cc1ccccc1)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC2
• CACTVS 3.370: COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)B(O)O
• OpenEye OEToolkits 1.7.6: B(C(Cc1ccccc1)NC(=O)C2CCCN2C(=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](Cc2ccccc2)B(O)O
• OpenEye OEToolkits 1.7.6: B([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O

InChI

• InChI 1.03: InChI=1S/C24H35BN4O8/c1-15(26-20(30)11-12-21(31)37-3)22(32)27-16(2)24(34)29-13-7-10-18(29)23(33)28-19(25(35)36)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19,35-36H,7,10-14H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)/t15-,16?,18?,19-/m0/s1

InChIKey

• InChI 1.03: APEBFWNGBDQFTJ-GSHBMFQSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-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-phenyl-ethyl]boronic acid

PDBエントリ

全5件を表示しています

PDB-1gbd:
ALPHA-LYTIC PROTEASE WITH MET 190 REPLACED BY ALA AND GLY 216 REPLACED BY ALA COMPLEX WITH METHOXYSUCCINYL-ALA-ALA-PRO-PHENYLALANINE BORONIC ACID

PDB-1gbi:
ALPHA-LYTIC PROTEASE WITH MET 190 REPLACED BY ALA AND GLY 216 REPLACED BY LEU COMPLEX WITH METHOXYSUCCINYL-ALA-ALA-PRO-PHENYLALANINE BORONIC ACID

PDB-1gbm:
ALPHA-LYTIC PROTEASE WITH MET 190 REPLACED BY ALA COMPLEX WITH METHOXYSUCCINYL-ALA-ALA-PRO-PHENYLALANINE BORONIC ACID

PDB-1p06:
STRUCTURE ANALYSIS OF SPECIFICITY. ALPHA-LYTIC PROTEASE COMPLEXES WITH ANALOGUES OF REACTION INTERMEDIATES

PDB-8lpr:
STRUCTURAL BASIS FOR BROAD SPECIFICITY IN ALPHA-LYTIC PROTEASE MUTANTS