ChemComp-XYU: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: XYU
• 名称: 名称: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone

Chemical information

組成

組成式: C₅₁H₈₁NO₁₃ / 原子数: 146 / 化学式量: 916.188 / 形式電荷: 0

その他

8er6

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: XYU / 理論座標の詳細: Corina / モデル座標のPDB-ID: 8ER6

履歴

作成	2022年12月14日
公開	2022年12月28日

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

詳細

SMILES

• ACDLabs 12.01: OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(O)C1)CCC2C
• CACTVS 3.385: CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2C[CH](O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC
• OpenEye OEToolkits 2.0.7: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)O)C)C)O)OC)C)C)C)OC

SMILES CANONICAL

• CACTVS 3.385: CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2C[C@@H](O)[C@H](C)\C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
• OpenEye OEToolkits 2.0.7: C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]([C@@H](C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)O)C)/C)O)OC)C)C)/C)OC

InChI

• InChI 1.06: InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-44,46-47,53-54,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42+,43+,44-,46-,47+,51-/m1/s1

InChIKey

• InChI 1.06: IONVFRIQYMBCJN-PBSUYJRDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
• OpenEye OEToolkits 2.0.7: (1~{R},9~{S},12~{S},14~{R},15~{R},16~{E},18~{R},19~{R},21~{R},23~{S},24~{E},26~{E},28~{E},30~{S},32~{S},35~{R})-19,30-dimethoxy-12-[(2~{R})-1-[(1~{S},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-1,14,18-tris(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone

PDBエントリ

全2件を表示しています

PDB-8er6:
FKBP12-FRB in Complex with Compound 11

PDB-8era:
RMC-5552 in complex with mTORC1 and FKBP12