ChemComp-0IW: Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phe...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0IW
• 名称: 名称: Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide; 別称: APC-3316, bound form; 4-Methylpiperazine-1-carboxylic acid

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

• 1-Piperazinecarboxamide, 4-methyl-N-[(1S)-2-oxo-2-[[(1S)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl]amino]-1-(phenylmethyl)ethyl]-(9CI) (Scifinder)
• 4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-(S)-3-benzenesulfonyl-1-phenethyl-allylcarbamoyl)-2-phenyl-ethyl]-amide (PubChem)
• 4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl]carbamoyl)-2-phenylethyl]amide (PubChem)
• 4-methyl-N-((S)-1-oxo-3-phenyl-1-((S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)propan-2-yl)piperazine-1-carboxamide (PubChem)
• APC 3316 (Scifinder)
• K 11777 (Scifinder)
• K 777 (Scifinder)
• N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem)

Annotation

• 分子機能: inhibitor of Cathepsin V, EC: 3.4.22.43EC: inhibitor of Cathepsin V, EC: 3.4.22.43 / 情報源: PubMed: 11027133
• 分子機能: inhibitor of Cathepsin B-like peptidase (C01 family), EC: 3.4.22.1EC: inhibitor of Cathepsin B-like peptidase (C01 family), EC: 3.4.22.1 / 情報源: PubMed: 21832058

External info

• ChemSpider: 8026829
• ChEBI: 251502
• PubChem: 9851116
• CAS: 233277-99-1

Family

vinyl sulfone containing inhibitor, APC 3316

MePip-Phe-HphVSPh

Chemical information

組成

組成式: C₃₂H₄₀N₄O₄S / 原子数: 81 / 化学式量: 576.749 / 形式電荷: 0

その他

1fh0

ODS

PHE

NFP

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0IW / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1FH0 / モデル座標の詳細: not provided / 子要素: ODS, PHE, NFP

履歴

作成	2008年9月14日
Other modification	2011年10月3日
Other modification	2011年10月19日
Modify synonyms	2020年6月5日

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4
• CACTVS 3.370: CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
• OpenEye OEToolkits 1.7.2: CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4

SMILES CANONICAL

• CACTVS 3.370: CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
• OpenEye OEToolkits 1.7.2: CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4

InChI

• InChI 1.03: InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1

InChIKey

• InChI 1.03: VZSXPUDQSLKVIR-JDXGNMNLSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
• OpenEye OEToolkits 1.7.2: 4-methyl-N-[1-oxidanylidene-3-phenyl-1-[[1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide

PDBエントリ

全4件を表示しています

PDB-1fh0:
CRYSTAL STRUCTURE OF HUMAN CATHEPSIN V COMPLEXED WITH AN IRREVERSIBLE VINYL SULFONE INHIBITOR

PDB-3s3r:
Structure of cathepsin B1 from Schistosoma mansoni in complex with K11777 inhibitor

PDB-8he9:
Crystal structure of CTSB in complex with K777

PDB-8hfv:
Crystal structure of CTSL in complex with K777