ChemComp-0PC: Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropy...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0PC
• 名称: 名称: Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide; 別称: ZPACK
• コメント: 薬剤, 抗生剤*YM

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

• Benzyloxycarbonylphenyalanyl-alanine chloromethyl ketone (PubChem)
• Boc-phe-ala-cmk (PubChem, ChemSpider)
• Carbamic acid, (2-((3-chloro-1-methyl-2-oxopropyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-, phenylmethyl ester, (S-(R*,R*))- (ChemSpider)
• Carbamic acid, [2-[(3-chloro-1-methyl-2-oxopropyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-, phenylmethyl ester, [S-(R*,R*)]- (Scifinder)
• N-Benzyloxycarbonyl-L-phenylalanine-L-alanyl chloromethyl ketone (Scifinder)
• N-[1-[(4-chloro-3-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem)
• Z-FA-CMK (eMolecules)
• Z-Phe-Ala-CMK (eMolecules)
• Z-Phe-Ala-Chloromethylketone (eMolecules)
• ZPACK (Scifinder, PubChem)
• ZPACKe-ala-cmk (ChemSpider)
• Zpack (PDB)
• benzyl N-[(2S)-1-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem)

Annotation

• 分子機能: Amino Acid Chloromethyl Ketone Inhibitor of Papain, EC: 3.4.22.2EC: Amino Acid Chloromethyl Ketone Inhibitor of Papain, EC: 3.4.22.2 / 情報源: PubMed: 952885

External info

• ChemIDplus: 060525179
• MPBiomedicals: CK009
• MESH: C065676
• ChemSpider: 2338589
• ChEBI: 313056
• PubChem: 15017722
• PubChem: 3080869
• PubChem: 44135179
• CAS: 60525-17-9

Family

AAFA-chloromethylketone inhibitor

Acetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ketone, AcAAPACK / BENZYLOXYCARBONYL-PHENYLALANYL-METHYLENYLALANYL

Chemical information

組成

組成式: C₂₁H₂₃ClN₂O₄ / 原子数: 51 / 化学式量: 402.871 / 形式電荷: 0

その他

6pad

PHQ

PHE

ALA

0QE

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0PC / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6PAD / モデル座標の詳細: not provided / 子要素: PHQ, PHE, ALA, 0QE

履歴

作成	2008年9月14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 / ChEMBL / PubChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
• CACTVS 3.370: C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl
• OpenEye OEToolkits 1.7.0: CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2

SMILES CANONICAL

• CACTVS 3.370: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl
• OpenEye OEToolkits 1.7.0: C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2

InChI

• InChI 1.03: InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1

InChIKey

• InChI 1.03: YAWCSFNDFRSZKD-YJBOKZPZSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide
• OpenEye OEToolkits 1.7.0: phenylmethyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

PDBエントリ

全1件を表示しています

PDB-6pad:
Binding of chloromethyl ketone substrate analogues to crystalline papain