ChemComp-M6B: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: M6B
• 名称: 名称: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate

Chemical information

組成

組成式: C₃₄H₅₉N₅O₁₀ / 原子数: 108 / 化学式量: 697.86 / 形式電荷: 0

その他

4z2i

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: M6B / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4Z2I

履歴

作成	2015年4月16日
公開	2015年7月1日

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: CNC(N\C(=N)NCCCNC(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O)=O
• CACTVS 3.385: CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O
• OpenEye OEToolkits 1.9.2: CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O

SMILES CANONICAL

• CACTVS 3.385: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
• OpenEye OEToolkits 1.9.2: [H]/N=C(\NCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC

InChI

• InChI 1.03: InChI=1S/C34H59N5O10/c1-12-17-45-26-21(5)25(47-31(42)38-16-14-15-37-29(35)39-30(41)36-11)22(6)28(40)46-23(13-2)34(10,44)27-20(4)24(48-32(7,8)49-27)19(3)18-33(26,9)43/h1,19-27,43-44H,13-18H2,2-11H3,(H,38,42)(H4,35,36,37,39,41)/t19-,20+,21+,22-,23-,24+,25+,26-,27-,33-,34-/m1/s1

InChIKey

• InChI 1.03: DJXCCVYRAMGGTR-CTVLDKPJSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate (non-preferred name)
• OpenEye OEToolkits 1.9.2: [(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,17S)-11-ethyl-2,4,6,8,12,15,15,17-octamethyl-4,12-bis(oxidanyl)-9-oxidanylidene-5-prop-2-ynoxy-10,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl] N-[3-[[N-(methylcarbamoyl)carbamimidoyl]amino]propyl]carbamate

PDBエントリ

全1件を表示しています

PDB-4z2i:
Serratia marcescens Chitinase B complexed with macrolide inhibitor 30