ChemComp-0E9: benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethy...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0E9
• 名称: 名称: benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate; 別称: A-74704 / 日化辞名称: A-74704

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

• (2(S),4(S ))-1,2,4,5-Tetradeoxy-2,4-bis((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-1,5-diphenyl-L-arabinitol (ChemSpider)
• (2(S),4(S))-1,2,4,5-Tetradeoxy-2,4-bis((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-1,5-diphenyl-L-arabinitol (PubChem)
• A 74704 (SciFinder)
• A-74704 (PubChem)
• A-74704 Peptide (PubChem, ChemSpider)
• A74704 (PubChem)
• A74704-45-4 (ChemSpider)
• CBZ-VAL-COR-VAL-CBZ (PubChem, ChemSpider)
• L-Arabinitol, 1,2,4,5-tetradeoxy-2,4-bis((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-1,5-diphenyl-, (2(S),4(S))- (PubChem, ChemSpider)
• L-Arabinitol, 1,2,4,5-tetradeoxy-2,4-bis[[(2S)-3-methyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-1,5-diphenyl- (Scifinder, PubChem)
• L-Arabinitol, 1,2,4,5-tetradeoxy-2,4-bis[[(2S)-3-methyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-1,5-diphenyl-S),4(S))- (ChemSpider)

Annotation

• 分子機能: inhibitor of HIV-1 protease / 情報源: PubMed: 2200122
• Structure: C2 symmetric inhibitor / 情報源: PubMed: 2200122

External info

• BindingDB: 196
• ChemIDplus: 129467454
• ChemSpider: 65241
• ChEBI: 220023
• PubChem: 72289
• CAS: 129467-45-4

Family

C2 Symmetric designed protease inhibitor, A74704

benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa- 3,7,10-triazatridec-1-yl]carbamate

Chemical information

組成

組成式: C₄₃H₅₂N₄O₇ / 原子数: 106 / 化学式量: 736.896 / 形式電荷: 0

その他

9hvp

PHQ

VAL

COR

VAL

PHQ

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 9HVP / モデル座標の詳細: not provided / 子要素: PHQ, VAL, COR, VAL, PHQ

履歴

作成	2008年11月7日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / CompTox / 日化辞 / PubChem / PubChem_TPharma / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C
• CACTVS 3.352: CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)OCc4ccccc4)C(C)C

SMILES CANONICAL

• CACTVS 3.352: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C

InChI

• InChI 1.03: InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1

InChIKey

• InChI 1.03: GEANBHANAKKWSL-ZQWQDMLBSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)
• OpenEye OEToolkits 1.6.1: phenylmethyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-phenylmethoxycarbonylamino-butanoyl]amino]-1,5-diphenyl-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate

PDBエントリ

全1件を表示しています

PDB-9hvp:
Design, activity and 2.8 Angstroms crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease