ChemComp-0ZT: N-{(2S,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: 0ZT
• 名称: 名称: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-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[CH(OH)CH2NH]Phe-Glu-Phe-NH2 (ChemSpider)
• L-Phenylalaninamide, N-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-L-phenylalanyl-L-alpha-glutamyl-(9CI) (Scifinder)
• N-{(2S,3S )-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-.alpha.-glutamyl-L-phenylalaninamide (ChemSpider)

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: 16627941

External info

• BindingDB: 17350
• ChemSpider: 393262
• ChEBI: 459164
• PubChem: 445704

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: C₃₈H₄₉N₅O₈ / 原子数: 100 / 化学式量: 703.824 / 形式電荷: 0

その他

1zsr

BOC

R00

GLU

PHE

NH2

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

履歴

作成	2008年8月13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)O)Cc3ccccc3
• CACTVS 3.370: CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=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)O)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(O)=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)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O

InChI

• InChI 1.03: InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1

InChIKey

• InChI 1.03: MPMUDVMRFYJRLP-XDIGFQIYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-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-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid

PDBエントリ

全3件を表示しています

PDB-1fqx:
CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR

PDB-1zj7:
Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2

PDB-1zsr:
Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2