BIRD-PRD_000290: BETA-SECRETASE INHIBITOR OM99-2

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_000290
• 状態: 状態: REF ONLY
• 名称: BETA-SECRETASE INHIBITOR OM99-2

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

• Glu-Val-Asn-Leu-Ala-Ala-Glu-Phe (PubChem)
• Glu-Val-Asn-Leu-Y-Ala-Ala-Glu-Phe, Y denotes replacement of CONH by (S)-CH(OH)CH2] (PubChem)
• L-Phenylalanine, L-alpha-glutamyl-L-valyl-L-asparaginyl-(2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoyl-L-alanyl-L-alpha-glutamyl- (SciFinder)

Annotation

• 分子機能: inhibitor of MEMAPSIN 2, EC: 3.4.23.46EC: inhibitor of MEMAPSIN 2, EC: 3.4.23.46 / 情報源: PubMed: 11021803

External info

• ChemIDplus: 314266767
• MESH: C414614
• ChemSpider: 178515
• PubChem: 206031
• CAS: 314266-76-7

Family

Leu-hydroxyethylene isostere containing INHIBITOR

BETA-SECRETASE INHIBITOR OM00-3 / BETA-SECRETASE INHIBITOR OM99-2 / BETA-SECRETASE INHIBITOR NVP-AUR200 / BETA-SECRETASE INHIBITOR NVP-AMK640

Chemical information

組成

組成式: C₄₁H₆₄N₈O₁₄ / 化学式量: 892.992

• 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(O)CCC(N)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)CC(=O)N)C(C)C
• CACTVS 3.370: CC(C)C[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)C(C)C)[CH](O)C[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc1ccccc1)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H](C[C@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

InChI

• InChI 1.03: InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23-,25-,26-,27-,28-,29-,30+,34-/m0/s1

InChIKey

• InChI 1.03: NIOCOJFPGCXNKL-BVPCVMAASA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(2S,4R,5S)-5-[(L-alpha-glutamyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-alpha-glutamyl-L-phenylalanine
• OpenEye OEToolkits 1.7.6: (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(4S,5R,7R)-2,7-dimethyl-5-oxidanyl-8-[[(2S)-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-8-oxidanylidene-octan-4-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

PDBエントリ

全2件を表示しています

PDB-1fkn:
Structure of Beta-Secretase Complexed with Inhibitor

PDB-2zhr:
Crystal structure of BACE1 in complex with OM99-2 at pH 5.0