BIRD-PRD_000897: MM-401

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_000897
• 状態: 状態: REF ONLY
• 名称: MM-401

BIRD information

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

Chemical information

組成

組成式: C₂₉H₄₇N₈O₅ / 化学式量: 587.734

• 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)NCCCCC(NC(=O)C(C)C)(C(=O)NC1CCCNC(=[NH2+])\N)C)c2ccccc2)CC
• CACTVS 3.370: CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[C](C)(CCCCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C
• OpenEye OEToolkits 1.7.6: CCC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2

SMILES CANONICAL

• CACTVS 3.370: CC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C
• OpenEye OEToolkits 1.7.6: CC[C@H]1C(=O)N[C@@H](C(=O)NCCCC[C@@](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2

InChI

• InChI 1.03: InChI=1S/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/p+1/t20-,21-,22-,29+/m0/s1

InChIKey

• InChI 1.03: SILRGLDFBXVGOQ-LLIWRNBMSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: amino[(3-{(2S,5R,8S,15R)-5-ethyl-15-methyl-15-[(2-methylpropanoyl)amino]-3,6,9,16-tetraoxo-8-phenyl-1,4,7,10-tetraazacyclohexadecan-2-yl}propyl)amino]methaniminium
• OpenEye OEToolkits 1.7.6: [azanyl-[3-[(2S,5S,8R,15R)-5-ethyl-15-methyl-15-(2-methylpropanoylamino)-3,6,9,16-tetrakis(oxidanylidene)-8-phenyl-1,4,7,10-tetrazacyclohexadec-2-yl]propylamino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-4gm9:
Crystal structure of human WD repeat domain 5 with compound MM-401