ChemComp-ZIO: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11,13,15-HEX...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: ZIO
• 名称: 名称: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside; 別称: OLEANDOMYCIN

Chemical information

組成

組成式: C₃₅H₆₁NO₁₂ / 原子数: 109 / 化学式量: 687.858 / 形式電荷: 0

• その他: タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: ZIO

履歴

作成	2006年7月13日
記述子を修正	2011年6月4日
Modify synonyms	2021年3月1日

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

詳細

SMILES

• ACDLabs 10.04: O=C4C(C)C(O)C(C)C(OC(=O)C(C(OC1OC(C(O)C(OC)C1)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC43OC3)C)C
• CACTVS 3.341: CO[CH]1C[CH](O[CH](C)[CH]1O)O[CH]2[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[CH](C)C[C]4(CO4)C(=O)[CH](C)[CH](O)[CH](C)[CH](C)OC(=O)[CH]2C
• OpenEye OEToolkits 1.5.0: CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C

SMILES CANONICAL

• CACTVS 3.341: CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C
• OpenEye OEToolkits 1.5.0: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C

InChI

• InChI 1.03: InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35-/m0/s1

InChIKey

• InChI 1.03: RZPAKFUAFGMUPI-KGIGTXTPSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside
• OpenEye OEToolkits 1.5.0: (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-2,11-dioxaspiro[2.13]hexadecane-10,16-dione

PDBエントリ

全3件を表示しています

PDB-2iya:
The crystal structure of macrolide glycosyltransferases: A blueprint for antibiotic engineering

PDB-5igr:
Macrolide 2'-phosphotransferase type I - complex with GDP and oleandomycin

PDB-5igs:
Macrolide 2'-phosphotransferase type I - complex with guanosine and oleandomycin