ChemComp-LWR: (3S,5Z,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: LWR
• 名称: 名称: (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-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: C₅₃H₈₄N₂O₁₃ / 原子数: 152 / 化学式量: 957.24 / 形式電荷: 0

その他

7u8d

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: LWR / 理論座標の詳細: Corina / モデル座標のPDB-ID: 7U8D

履歴

作成	2022年3月9日
公開	2022年9月21日

• 外部リンク: UniChem / ChemSpider / PubChem / 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(=N\OCC)/C1)CCC2C
• CACTVS 3.385: CCON=C1C[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)[C]3(O)O[CH](CC[CH]3C)C[CH](OC)C(=CC=CC=C[CH](C)C[CH](C)C(=O)[CH](OC)[CH](O)C(=C[CH]1C)C)C)[CH](C)C[CH]4CC[CH](O)[CH](C4)OC
• OpenEye OEToolkits 2.0.7: CCON=C1CC(OC(=O)C2CCCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC1C)C)O)OC)C)C)C)OC)C)O)C(C)CC4CCC(C(C4)OC)O

SMILES CANONICAL

• CACTVS 3.385: CCO\N=C/1C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OC)C(=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(=C/[C@H]/1C)C)\C)[C@H](C)C[C@@H]4CC[C@@H](O)[C@@H](C4)OC
• OpenEye OEToolkits 2.0.7: CCO/N=C\1/C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@H](CC[C@H](O3)C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]1C)/C)O)OC)C)C)/C)OC)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O

InChI

• InChI 1.03: InChI=1S/C53H84N2O13/c1-12-66-54-41-31-45(35(5)28-39-22-24-43(56)46(29-39)64-10)67-52(61)42-20-16-17-25-55(42)51(60)50(59)53(62)38(8)21-23-40(68-53)30-44(63-9)33(3)19-15-13-14-18-32(2)26-36(6)47(57)49(65-11)48(58)37(7)27-34(41)4/h13-15,18-19,27,32,34-36,38-40,42-46,48-49,56,58,62H,12,16-17,20-26,28-31H2,1-11H3/b15-13+,18-14+,33-19+,37-27+,54-41-/t32-,34-,35-,36-,38-,39+,40+,42+,43-,44+,45+,46-,48-,49+,53-/m1/s1

InChIKey

• InChI 1.03: IXUFGPUKUHVQKU-PMNVLHNXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-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~{Z},15~{R},16~{E},18~{R},19~{R},21~{R},23~{S},24~{E},26~{E},28~{E},30~{S},32~{S},35~{R})-14-ethoxyimino-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-1,18-bis(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1件を表示しています

PDB-7u8d:
FKBP12 mutant V55G bound to Rapa*-3Z