ChemComp-06S: O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 06S
• 名称: 名称: O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate

Chemical information

組成

組成式: C₁₉H₂₆N₇O₁₆P₃S₃ / 原子数: 74 / 化学式量: 797.563 / 形式電荷: 0

その他

4r09

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 06S / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4R09

履歴

作成	2014年10月17日
公開	2015年1月14日

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

詳細

SMILES

• ACDLabs 12.01: O=P(O)(S)OC1C(O)C(OC1COP(=O)(S)OC3C(OC(N2C(=O)NC(=O)C=C2)C3O)COP(=O)(O)S)n4c5NC(=NC(=O)c5nc4)N
• CACTVS 3.385: NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](S)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(S)=O)N5C=CC(=O)NC5=O)[CH](O[P](O)(S)=O)[CH]3O)c2N1
• OpenEye OEToolkits 1.7.6: c1nc2c(n1C3C(C(C(O3)COP(=O)(OC4C(OC(C4O)N5C=CC(=O)NC5=O)COP(=O)(O)S)S)OP(=O)(O)S)O)NC(=NC2=O)N

SMILES CANONICAL

• CACTVS 3.385: NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P@@](S)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(S)=O)N5C=CC(=O)NC5=O)[C@@H](O[P](O)(S)=O)[C@H]3O)c2N1
• OpenEye OEToolkits 1.7.6: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=O)NC5=O)COP(=O)(O)S)S)OP(=O)(O)S)O)NC(=NC2=O)N

InChI

• InChI 1.03: InChI=1S/C19H26N7O16P3S3/c20-18-23-14-9(15(30)24-18)21-5-26(14)17-10(28)12(41-44(34,35)47)7(40-17)4-38-45(36,48)42-13-6(3-37-43(32,33)46)39-16(11(13)29)25-2-1-8(27)22-19(25)31/h1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,36,48)(H,22,27,31)(H2,32,33,46)(H2,34,35,47)(H3,20,23,24,30)/t6-,7-,10-,11-,12-,13-,16-,17-,45+/m1/s1

InChIKey

• InChI 1.03: PRHQISJBVGJFKN-VXGQQCRQSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate (non-preferred name)
• OpenEye OEToolkits 1.7.6: [(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-[[oxidanyl(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid

PDBエントリ

全1件を表示しています

PDB-4r09:
Crystal structure of human TLR8 in complex with ORN06S