BIRD-PRD_900094: HEPARIN DISACCHARIDE III-S

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_900094
• 状態: 状態: REF ONLY
• 名称: HEPARIN DISACCHARIDE III-S

BIRD information

• タイプ: オリゴ糖 / 基質類似体

詳細

• oligosaccharide with ring modification on monosaccharide components

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

Chemical information

組成

組成式: C₁₂H₁₆NO₁₆S₂ / 化学式量: 494.383

• 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: [O-]S(=O)(=O)OC2C(O)C=C(OC2OC1C(OC(O)C(NS([O-])(=O)=O)C1O)CO)C([O-])=O
• CACTVS 3.341: OC[CH]1O[CH](O)[CH](N[S]([O-])(=O)=O)[CH](O)[CH]1O[CH]2OC(=C[CH](O)[CH]2O[S]([O-])(=O)=O)C([O-])=O
• OpenEye OEToolkits 1.5.0: C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-]

SMILES CANONICAL

• CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](N[S]([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O[S]([O-])(=O)=O)C([O-])=O
• OpenEye OEToolkits 1.5.0: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-]

InChI

• InChI 1.03: InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5- 9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1

InChIKey

• InChI 1.03: GSYQGRODWXMUOO-GYBHJADLSA-K

SYSTEMATIC NAME

• ACDLabs 10.04: (2R,3R,4S)-2-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)tetrahydro-2H-pyran-3-yl]oxy}-4-hydro xy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate (non-preferred name)
• OpenEye OEToolkits 1.5.0: (4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxy -5,6-dihydro-4H-pyran-2-carboxylate

PDBエントリ

全1件を表示しています

PDB-1u4m:
human RANTES complexed to heparin-derived disaccharide III-S