ChemComp-0ZR: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0ZR
• 名称: 名称: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide

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

• Boc-Phe-.phi.[(S)-CH(OH)CH2NH]Phe-Gln-Phe-NH2 (PubChem)
• Boc-Phe-psi[S-CH(OH)CH2NH]Phe-Gln-Phe-NH2 (PubChem)
• Boc-Phe[CH(OH)CH2NH]Phe-Gln-Phe-NH2 (ChemSpider)
• L-Phenylalaninamide, N-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-L-phenylalanyl-L-glutaminyl-(9CI) (Scifinder)
• N-{(2R,3S)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide (ChemSpider)
• N-{(2S,3S)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide (PubChem)

Annotation

• 分子機能: Inhibitor of PROTEASE RETROPEPSIN (HIV-1 PROTEASE), EC: 3.4.23.16EC: Inhibitor of PROTEASE RETROPEPSIN (HIV-1 PROTEASE), EC: 3.4.23.16 / 情報源: PubMed: 11906284

External info

• BindingDB: 17349
• ChemSpider: 393690
• ChEBI: 459125
• PubChem: 446293

Family

ethyleneamine containing linear peptidomimetic inhibitor

BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2 / BOC-PS0-PHE-GLN-PHE-NH2 / BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 / BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2

Chemical information

組成

組成式: C₃₈H₅₀N₆O₇ / 原子数: 101 / 化学式量: 702.84 / 形式電荷: 0

その他

1iiq

BOC

R00

GLN

PHE

NH2

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0ZR / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1iiq / モデル座標の詳細: not provided / 子要素: BOC, R00, GLN, PHE, NH2

履歴

作成	2008年8月12日
Other modification	2010年11月17日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(N)C(NC(=O)C(NC(=O)C(NCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)N)Cc3ccccc3
• CACTVS 3.370: CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
• OpenEye OEToolkits 1.7.0: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O)N)O

SMILES CANONICAL

• CACTVS 3.370: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
• OpenEye OEToolkits 1.7.0: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O

InChI

• InChI 1.03: InChI=1S/C38H50N6O7/c1-38(2,3)51-37(50)44-29(21-25-13-7-4-8-14-25)32(45)24-41-31(23-27-17-11-6-12-18-27)36(49)42-28(19-20-33(39)46)35(48)43-30(34(40)47)22-26-15-9-5-10-16-26/h4-18,28-32,41,45H,19-24H2,1-3H3,(H2,39,46)(H2,40,47)(H,42,49)(H,43,48)(H,44,50)/t28-,29-,30-,31-,32-/m0/s1

InChIKey

• InChI 1.03: SSPOMXWWHDMCTH-XDIGFQIYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide
• OpenEye OEToolkits 1.7.0: tert-butyl N-[(2S,3S)-4-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]-1,5-dioxo-pentan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate

PDBエントリ

全2件を表示しています

PDB-1iiq:
CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH A HYDROXYETHYLAMINE PEPTIDOMIMETIC INHIBITOR

PDB-1zlf:
Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor