BIRD-PRD_000896: MM-402

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_000896
• 状態: 状態: REF ONLY
• 名称: MM-402

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: C₃₁H₅₁N₈O₅ / 化学式量: 615.787

• 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)NCCCCCCC(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)(CCCCCCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C
• OpenEye OEToolkits 1.7.6: CCC1C(=O)NC(C(=O)NCCCCCCC(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)(CCCCCCNC(=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)NCCCCCC[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/C31H50N8O5/c1-5-22-26(41)38-24(21-14-9-8-10-15-21)28(43)34-18-12-7-6-11-17-31(4,39-25(40)20(2)3)29(44)37-23(27(42)36-22)16-13-19-35-30(32)33/h8-10,14-15,20,22-24H,5-7,11-13,16-19H2,1-4H3,(H,34,43)(H,36,42)(H,37,44)(H,38,41)(H,39,40)(H4,32,33,35)/p+1/t22-,23?,24+,31-/m1/s1

InChIKey

• InChI 1.03: OFICXTRETNQZCW-NGCFISIDSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: amino[(3-{(2R,5R,8S,17R)-5-ethyl-17-methyl-17-[(2-methylpropanoyl)amino]-3,6,9,18-tetraoxo-8-phenyl-1,4,7,10-tetraazacyclooctadecan-2-yl}propyl)amino]methaniminium
• OpenEye OEToolkits 1.7.6: [azanyl-[3-[(2S,5S,8R,17R)-5-ethyl-17-methyl-17-(2-methylpropanoylamino)-3,6,9,18-tetrakis(oxidanylidene)-8-phenyl-1,4,7,10-tetrazacyclooctadec-2-yl]propylamino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-4gmb:
Crystal structure of human WD repeat domain 5 with compound MM-402