BIRD-PRD_000104: CYCLIC HEXAPEPTIDE RRYYRF

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_000104
• 状態: 状態: REF ONLY
• 名称: CYCLIC HEXAPEPTIDE RRYYRF

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

• Cyclo-RRYYRF (PDB)

Annotation

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

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: C₄₅H₆₆N₁₅O₈ / 化学式量: 945.101

• 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)NC1CCCNC(=[NH2+])\N)Cc2ccccc2)CCCNC(=[NH2+])\N)Cc3ccc(O)cc3)Cc4ccc(O)cc4)CCCNC(=[NH2+])\N
• CACTVS 3.370: NC(=[NH2+])NCCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccc(O)cc4)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)CCCNC(=[NH2+])N)Cc3ccc(cc3)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N

SMILES CANONICAL

• CACTVS 3.370: NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc4ccc(O)cc4)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)CCCNC(=[NH2+])N)Cc3ccc(cc3)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N

InChI

• InChI 1.03: InChI=1S/C45H63N15O8/c46-43(47)52-20-4-9-31-37(63)55-32(10-5-21-53-44(48)49)38(64)59-36(25-28-14-18-30(62)19-15-28)42(68)60-35(24-27-12-16-29(61)17-13-27)41(67)57-33(11-6-22-54-45(50)51)39(65)58-34(40(66)56-31)23-26-7-2-1-3-8-26/h1-3,7-8,12-19,31-36,61-62H,4-6,9-11,20-25H2,(H,55,63)(H,56,66)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H4,46,47,52)(H4,48,49,53)(H4,50,51,54)/p+3/t31-,32-,33-,34-,35-,36-/m0/s1

InChIKey

• InChI 1.03: ANSXQQYWAJZHSN-NGTAMTFRSA-Q

SYSTEMATIC NAME

• ACDLabs 12.01: cyclo{N~5~-[amino(iminio)methyl]-L-ornithyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tyrosyl-L-tyrosyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-phenylalanyl}
• OpenEye OEToolkits 1.7.6: [azanyl-[3-[(2S,5S,8S,11S,14S,17S)-5,14-bis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-8,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propylamino]methylidene]azanium

PDBエントリ

全1件を表示しています

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