BIRD-PRD_000103: CYCLIC HEXAPEPTIDE KKWWKF

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_000103
• 状態: 状態: REF ONLY
• 名称: CYCLIC HEXAPEPTIDE KKWWKF

BIRD information

• タイプ: 環状ペプチド / 抗菌剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• (3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem)
• Cyclo-AMT1 (SciFinder)
• Cyclo-KKWWKF (PDB)

Annotation

• 分子機能: Antimicrobial, cationic peptides, thought to act by rupturing the bacterial membrane / 情報源: PubMed: 16075425

External info

• Beilstein: 11141432
• ChEBI: 509890
• PubChem: 656995
• PubChem: 656996
• CAS: 735330-15-1

Family

CYCLIC_HEXAPEPTIDES

CYCLIC HEXAPEPTIDE RR(NAL)(NAL)RF / CYCLIC HEXAPEPTIDE KKWWKF / CYCLIC HEXAPEPTIDE RRYYRF / CYCLIC HEXAPEPTIDE CYC-(RRWWRF)

Chemical information

組成

組成式: C₄₉H₆₈N₁₁O₆ / 化学式量: 907.134

• 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=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCC[NH3+])Cc2ccccc2)CCCC[NH3+])Cc4c3ccccc3nc4)Cc6c5ccccc5nc6)CCCC[NH3+]
• CACTVS 3.370: [NH3+]CCCC[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC1=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCC[NH3+])Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCC[NH3+])CCCC[NH3+]

SMILES CANONICAL

• CACTVS 3.370: [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC1=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCC[NH3+])Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCC[NH3+])CCCC[NH3+]

InChI

• InChI 1.03: InChI=1S/C49H65N11O6/c50-23-11-8-20-38-44(61)55-39(21-9-12-24-51)46(63)59-43(28-33-30-54-37-19-7-5-17-35(33)37)49(66)60-42(27-32-29-53-36-18-6-4-16-34(32)36)48(65)57-40(22-10-13-25-52)45(62)58-41(47(64)56-38)26-31-14-2-1-3-15-31/h1-7,14-19,29-30,38-43,53-54H,8-13,20-28,50-52H2,(H,55,61)(H,56,64)(H,57,65)(H,58,62)(H,59,63)(H,60,66)/p+3/t38-,39-,40-,41-,42-,43-/m0/s1

InChIKey

• InChI 1.03: NXBWHNNNTWLVBW-KHVQSSSXSA-Q

SYSTEMATIC NAME

• ACDLabs 12.01: cyclo(6-ammonio-L-norleucyl-6-ammonio-L-norleucyl-L-tryptophyl-L-tryptophyl-6-ammonio-L-norleucyl-L-phenylalanyl)
• OpenEye OEToolkits 1.7.6: 4-[(2S,5S,8S,11S,14S,17S)-5,14-bis(4-azaniumylbutyl)-8,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium

PDBエントリ

全1件を表示しています

PDB-1skk:
Structure of the antimicrobial hexapeptide cyc-(KKWWKF) bound to DPC micelles