BIRD-PRD_002182: macrocyclic peptide

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_002182
• 状態: 状態: REF ONLY
• 名称: macrocyclic peptide

BIRD information

• タイプ: 環状ペプチド / 阻害剤
• ダウンロード: Molecular definition / Chemical definition

Chemical information

組成

組成式: C₆₃H₁₀₆N₁₈O₂₁ / 化学式量: 1451.624

• 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: N1C(C(=O)NCCCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C1=O)C(O)C)CC(C)C)CCC(=O)O)CCCN/C(N)=[NH2+])CO)CC(C)C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])CO
• CACTVS 3.385: CC(C)C[CH]1NC(=O)[CH](C)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](N)CCCNC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CO)NC1=O)[CH](C)O
• OpenEye OEToolkits 1.9.2: CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])N)CO)C(C)O)CC(C)C)CCC(=O)O)CCCNC(=[NH2+])N)CO)CC(C)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](CO)NC1=O)[C@H](C)O
• OpenEye OEToolkits 1.9.2: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])N)CO)[C@@H](C)O)CC(C)C)CCC(=O)O)CCCNC(=[NH2+])N)CO)CC(C)C

SYSTEMATIC NAME

• ACDLabs 12.01: [amino({3-[(3R,6R,9S,12R,15S,21R,24R,27S,30R,33S,36R,39S)-39-amino-36-(4-ammoniobutyl)-12,33-bis(2-carboxyethyl)-30-(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-3,21-bis(hydroxymethyl)-27-methyl-9,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclodotetracontan-15-yl]propyl}amino)methylidene]ammonium
• OpenEye OEToolkits 1.9.2: [[3-[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S)-36-(4-azaniumylbutyl)-39-azanyl-3,21-bis(hydroxymethyl)-12,33-bis(3-hydroxy-3-oxopropyl)-30-[(4-hydroxyphenyl)methyl]-27-methyl-9,24-bis(2-methylpropyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecakis(oxidanylidene)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclodotetracont-15-yl]propylamino]-azanyl-methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-4zqw:
CdiI from Escherichia coli EC869 in complex with a macrocyclic peptide