BIRD-PRD_000319: methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydr...

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_000319
• 状態: 状態: REF ONLY
• 名称: methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate

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-Valine, N-(N-(N-(2-((N-L-alanyl-L-alanyl)amino)-1-hydroxy-3-phenylprop yl)-L-phenylalanyl)-L-valyl)-, methyl ester, (S-(R*,R*))- (ChemSpider)
• L-Valine, N-[N-[5-[(N-L-alanyl-L-alanyl)amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-valyl]-, methyl ester, [2S-(2R*,4R*,5R*)]- (Scifinder)
• SKF 108738 (PDB, SciFinder)
• Skf-108738 (PubChem)

Annotation

• 分子機能: hydroxyethylene-based inhibitor of human immunodeficiency virus type 1 protease / 情報源: PubMed: 1429626

External info

• ChemIDplus: 144285789
• MESH: C077944
• ChemSpider: 393514
• ChemSpider: 65955
• ChemSpider: 8207971
• PubChem: 446057
• PubChem: 73194
• CAS: 144285-78-9

Family

Phe-hydroxyethylene-isostere-based protease inhibitors

methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate / Ala-Ala-Phe.psi.[CH(OH)CH2]Gly-Val-Val-OCH3

Chemical information

組成

組成式: C₃₆H₅₃N₅O₇ / 化学式量: 667.835

• 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(OC)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc2ccccc2)C(C)C)C(C)C
• CACTVS 3.370: COC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)N)Cc2ccccc2)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(C)N)O

SMILES CANONICAL

• CACTVS 3.370: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)Cc2ccccc2)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N

InChI

• InChI 1.03: InChI=1S/C36H53N5O7/c1-21(2)30(35(46)41-31(22(3)4)36(47)48-7)40-34(45)27(18-25-14-10-8-11-15-25)20-29(42)28(19-26-16-12-9-13-17-26)39-33(44)24(6)38-32(43)23(5)37/h8-17,21-24,27-31,42H,18-20,37H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t23-,24-,27-,28+,29+,30+,31+/m1/s1

InChIKey

• InChI 1.03: IHMGBVMHXUDKSQ-FCSFUEGSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
• OpenEye OEToolkits 1.7.6: methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate

PDBエントリ

全1件を表示しています

PDB-1hef:
The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations