BIRD-PRD_000401: PEPTIDOMIMETIC INHIBITOR KI2-PHE-GLU-GLU-NH2

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_000401
• 状態: 状態: REF ONLY
• 名称: PEPTIDOMIMETIC INHIBITOR KI2-PHE-GLU-GLU-NH2

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-.alpha.-Glutamine, N-[(2R,3S)-2-hydroxy-1-oxo-4-phenyl-3-[[(phenylmethoxy)carbo nyl]amino]butyl]-L-phenylalanyl-L-.alpha.-glutamyl- (ChemSpider)
• L-.alpha.-Glutamine,N-[(2R,3S)-2-hydroxy-1-oxo-4-phenyl-3-[[(phenylmethoxy)carbonyl]amino]butyl]-L-phenylalanyl-L-.alpha.-glutamyl- (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: 15056001

External info

• ChemSpider: 394491
• ChEBI: 198048
• PubChem: 447366

Family

Phe-norstatine containing inhibitor

PEPTIDOMIMETIC INHIBITOR KI2-PHE-GLU-GLU-NH2

Chemical information

組成

組成式: C₃₇H₄₃N₅O₁₁ / 化学式量: 733.764

• 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(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3)CCC(=O)O
• CACTVS 3.370: NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)CC(C(C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N)O)NC(=O)OCc3ccccc3

SMILES CANONICAL

• CACTVS 3.370: NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)C[C@@H]([C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N)O)NC(=O)OCc3ccccc3

InChI

• InChI 1.03: InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46)

InChIKey

• InChI 1.03: VXCNHQRMEWBANV-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(2R,3R)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoyl]-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamine
• OpenEye OEToolkits 1.7.6: (4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-2-[[(2R,3S)-2-oxidanyl-4-phenyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]pentanoic acid

PDBエントリ

全2件を表示しています

PDB-1nh0:
1.03 A structure of HIV-1 protease: inhibitor binding inside and outside the active site

PDB-1u8g:
Crystal structure of a HIV-1 Protease in complex with peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2