ChemComp-0Z6: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0Z6
• 名称: 名称: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide; 別称: FFRCK

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

• D-Phe-Phe-Arg Chloromethylketone (eMolecules)
• D-Phe-phe-arg-CH2Cl (PubChem, ChemSpider)
• D-Phe-phe-arg-chloromethyl ketone (PubChem, ChemSpider)
• Dppacmk (PubChem)
• Dppacmkhe-arg-chloromethyl ketone (ChemSpider)
• FFRCK (PDB, PubChem)
• FFRCKmkhe-arg-chloromethyl ketone (ChemSpider)
• L-Phenylalaninamide D-phenylalanyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(chloroacetyl)butyl]-(9CI) (Scifinder)
• L-Phenylalaninamide D-phenylalanyl-N-[4-[(aminoiminomethyl)amino]-1-(chloroacetyl)butyl]-(S)- (Scifinder)
• PPACK II (PDB, InhibitorSourceBook)
• Phe-phe-arg-CH2-Cl (PubChem)
• Phe-phe-arg-CH2-Clromethyl ketone (ChemSpider)
• Phe-phe-arg-CK (PubChem)
• Phe-phe-arg-CKloromethyl ketonene (ChemSpider)
• Phe-phe-arg-chloromethyl ketone (PubChem)
• Phe-phe-arg-chloromethyl ketonene (ChemSpider)
• Phenylalanyl-phenylalanyl-arginine chloromethyl ketone (PubChem)

Annotation

• 分子機能: irreversible inhibitor of mammalian glandular kallikreins do not confuse with PPACK (Phe-Pro-Arg-CH2-Cl) or with Pro-Phe-Arg-CH2-Cl / 情報源: PubChem
• Pharmacological Action: Serine Proteinase Inhibitors, Cysteine Proteinase Inhibitors / 情報源: PubChem

External info

• BindingDB: 23569
• ChemIDplus: 065149237
• ChemIDplus: 074392497
• InhibitorSourceBook: 520219
• LeadScope: LS-176430
• MolPort: MolPort-003-847-033
• ChemSpider: 103064
• ChemSpider: 112396
• ChemSpider: 13651748
• ChemSpider: 19981380
• ChemSpider: 7981786
• ChemSpider: 8454160
• ChEBI: 586794
• PubChem: 115185
• PubChem: 126484
• PubChem: 9806026
• CAS: 74392-49-7
• [MeSH_Unique_ID] MeSH: C027587
• eMolecules: more?vid=27519594

Family

PPACK II

D-Phe-Phe-Arg Chloromethylketone / D-PHENYLALANYL-N-[(3S)-6-CARBAMIMIDAMIDO-1-CHLORO-2-OXOHEXAN-3-YL]-L-PHENYLALANINAMIDE

Chemical information

組成

組成式: C₂₅H₃₆ClN₆O₃ / 原子数: 71 / 化学式量: 504.045 / 形式電荷: 1

その他

1dan

DPN

PHE

AR7

0QE

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0Z6 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1DAN / モデル座標の詳細: not provided / 子要素: DPN, PHE, AR7, 0QE

履歴

Other modification	2008年7月30日
Other modification	2011年1月11日
Modify synonyms	2011年2月4日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

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

詳細

SMILES

• ACDLabs 12.01: ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[NH2+])\N
• CACTVS 3.370: N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
• OpenEye OEToolkits 1.7.0: c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N

SMILES CANONICAL

• CACTVS 3.370: N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
• OpenEye OEToolkits 1.7.0: c1ccc(cc1)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N

InChI

• InChI 1.03: InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1

InChIKey

• InChI 1.03: ZKHBINZTIMXMQW-CLAROIROSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
• OpenEye OEToolkits 1.7.0: [azanyl-[[(4S,5S)-4-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-chloro-5-hydroxy-hexyl]amino]methylidene]azanium

PDBエントリ

全7件を表示しています

1dan

1dva

1j9c

1qfk

3ela

4z6a

4zma