BIRD-PRD_900103: thio-xylotetraose

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_900103
• 状態: 状態: REF ONLY
• 名称: thio-xylotetraose

BIRD information

• タイプ: オリゴ糖 / 基質類似体

詳細

• oligosaccharide with S-glycosidic bond between monosaccharides

• ダウンロード: Molecular definition / Chemical definition

Chemical information

組成

組成式: C₂₀H₃₄O₁₄S₃ / 化学式量: 594.671

• その他: タイプ: saccharide

履歴

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

詳細

SMILES

• ACDLabs 10.04: S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC(SC3OCC(O)C(O)C3O)C(O)C4O
• CACTVS 3.341: O[CH]1CO[CH](S[CH]2CO[CH](S[CH]3CO[CH](S[CH]4CO[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.341: O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[ C@H](O)[C@H]1O
• OpenEye OEToolkits 1.5.0: C1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@H]([C@@H] ([C@H]4O)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C20H34O14S3/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)1 3(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+/m1/s1

InChIKey

• InChI 1.03: DHSTUGPKLPBXEA-SVRBUABSSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anose
• OpenEye OEToolkits 1.5.0: (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]sulfanyl-oxan- 3-yl]sulfanyl-4,5-dihydroxy-oxan-3-yl]sulfanyloxane-3,4,5-triol

PDBエントリ

全1件を表示しています

PDB-3cui:
Cellulomonas fimi Xylanase/Cellulase Cex (Cf Xyn10A) in complex with sulfur substituted beta-1,4 xylotetraose