BIRD-PRD_000894: MM-102

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_000894
• 状態: 状態: REF ONLY
• 名称: MM-102

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: C₃₅H₅₀F₂N₇O₄ / 化学式量: 670.813

• 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=C(NC3(C(=O)NC(c1ccc(F)cc1)c2ccc(F)cc2)CCCC3)C(NC(=O)C(NC(=O)C(C)C)(CC)CC)CCCNC(=[NH2+])\N
• CACTVS 3.370: CCC(CC)(NC(=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NC1(CCCC1)C(=O)NC(c2ccc(F)cc2)c3ccc(F)cc3
• OpenEye OEToolkits 1.7.6: CCC(CC)(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC1(CCCC1)C(=O)NC(c2ccc(cc2)F)c3ccc(cc3)F)NC(=O)C(C)C

SMILES CANONICAL

• CACTVS 3.370: CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC1(CCCC1)C(=O)NC(c2ccc(F)cc2)c3ccc(F)cc3
• OpenEye OEToolkits 1.7.6: CCC(CC)(C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NC1(CCCC1)C(=O)NC(c2ccc(cc2)F)c3ccc(cc3)F)NC(=O)C(C)C

InChI

• InChI 1.03: InChI=1S/C35H49F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40)/p+1/t27-/m1/s1

InChIKey

• InChI 1.03: RZKSQRIPRKWVBU-HHHXNRCGSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: amino{[(4R)-5-[(1-{[bis(4-fluorophenyl)methyl]carbamoyl}cyclopentyl)amino]-4-({2-ethyl-2-[(2-methylpropanoyl)amino]butanoyl}amino)-5-oxopentyl]amino}methaniminium
• OpenEye OEToolkits 1.7.6: [azanyl-[[(4S)-5-[[1-[bis(4-fluorophenyl)methylcarbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-4gm8:
Crystal structure of human WD repeat domain 5 with compound MM-102