BIRD-PRD_002115: nonimmunosuppressive inhibitor

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_002115
• 状態: 状態: REF ONLY
• 名称: nonimmunosuppressive inhibitor

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: C₆₉H₁₂₅N₁₃O₁₃ / 化学式量: 1344.81

• 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)N(C)C(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC(C(=O)N(C)C(C(=O)N(C)C1C(C)CN2CCN(CCOC)CC2)C)CC)C(O)C(C)C/C=C/C)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C
• CACTVS 3.385: CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH]([CH](C)CN2CCN(CCOC)CC2)N(C)C(=O)[CH](C)N(C)C1=O)C(C)C
• OpenEye OEToolkits 1.9.2: CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)CN2CCN(CC2)CCOC)C)C)C

SMILES CANONICAL

• CACTVS 3.385: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)CN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
• OpenEye OEToolkits 1.9.2: CC[C@H]1C(=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)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)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)[C@H](C)CN2CCN(CC2)CCOC)C)C)C

SYSTEMATIC NAME

• ACDLabs 12.01: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-24-{(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl}-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• OpenEye OEToolkits 1.9.2: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-24-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-33-[(E,1R,2R)-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

PDBエントリ

全1件を表示しています

PDB-4tot:
Crystal structure of rat cyclophilin D in complex with a potent nonimmunosuppressive inhibitor