ChemComp-0ZQ: N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylala...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0ZQ
• 名称: 名称: N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-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-psi[CH2CH2NH]Phe-Glu-Phe-NH2 (PubChem)
• Boc-Phe[CHCH2NH]Phe-Glu-Phe-NH2 (ChemSpider, PubChem)
• L-Phenylalaninamide, N-[(3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-phenylbutyl]-L-phenylalanyl-L-alpha-glutamyl-(9CI) (Scifinder)
• N-{(3S)-3-[(tert-Butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-a-glutamyl-L-phenylalaninamide (ChemSpider, PubChem)

Annotation

• 分子機能: ETHYLENEAMINE Inhibitor of RETROPEPSIN (HIV-1 PROTEASE), EC: 3.4.23.16EC: ETHYLENEAMINE Inhibitor of RETROPEPSIN (HIV-1 PROTEASE), EC: 3.4.23.16 / 情報源: PubMed: 15560786

External info

• BindingDB: 17351
• ChemSpider: 394238
• ChEBI: 459126
• PubChem: 447028

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: C₃₈H₄₉N₅O₇ / 原子数: 99 / 化学式量: 687.825 / 形式電荷: 0

その他

1m0b

BOC

Q00

GLU

PHE

NH2

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0ZQ / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1M0B / モデル座標の詳細: not provided / 子要素: BOC, Q00, GLU, 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 / Brenda / 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(NCCC(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3
• CACTVS 3.370: CC(C)(C)OC(=O)N[CH](CCN[CH](Cc1ccccc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O)Cc3ccccc3
• OpenEye OEToolkits 1.7.0: CC(C)(C)OC(=O)NC(CCNC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N)Cc3ccccc3

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1

InChIKey

• InChI 1.03: CBWQRQVEXJTNOT-ZLESDFJESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
• OpenEye OEToolkits 1.7.0: (4S)-5-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]-4-[[(2S)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid

PDBエントリ

全2件を表示しています

PDB-1lzq:
Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with an ethylenamine peptidomimetic inhibitor BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2

PDB-1m0b:
HIV-1 protease in complex with an ethyleneamine inhibitor