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

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: TXN
• 名称: 名称: (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (S)-phosphate

Chemical information

組成

組成式: C₃₇H₅₂N₁₅O₂₀P₃ / 原子数: 127 / 化学式量: 1119.819 / 形式電荷: 0

その他

3hiv

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

履歴

作成	2009年5月22日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 11.02: O=C9N=C(N=C1C9=NCN1C8OC(CO)C(OP(=O)(O)OCC7CN(Cc3c2ncnc(N)c2nc3)CC7OP(=O)(O)OCC6OC(n4cnc5c4NC(=NC5=O)N)C(OC)C6OP(=O)(OCCCO)O)C8OC)N
• CACTVS 3.352: CO[CH]1[CH](O[P](O)(=O)OC[CH]2CN(C[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](OC)[CH]3O[P](O)(=O)OCCCO)n4cnc5C(=O)N=C(N)Nc45)Cc6c[nH]c7c(N)ncnc67)[CH](CO)O[CH]1N8CN=C9C(=O)N=C(N)N=C89
• OpenEye OEToolkits 1.7.0: COC1C(C(OC1n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OC4CN(CC4COP(=O)(O)OC5C(OC(C5OC)N6CN=C7C6=NC(=NC7=O)N)CO)Cc8c[nH]c9c8ncnc9N)OP(=O)(O)OCCCO

SMILES CANONICAL

• CACTVS 3.352: CO[C@@H]1[C@H](O[P](O)(=O)OC[C@H]2CN(C[C@@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O[P](O)(=O)OCCCO)n4cnc5C(=O)N=C(N)Nc45)Cc6c[nH]c7c(N)ncnc67)[C@@H](CO)O[C@H]1N8CN=C9C(=O)N=C(N)N=C89
• OpenEye OEToolkits 1.7.0: CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2NC(=NC3=O)N)CO[P@](=O)(O)O[C@H]4CN(C[C@@H]4CO[P@](=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5OC)N6CN=C7C6=NC(=NC7=O)N)CO)Cc8c[nH]c9c8ncnc9N)O[P@@](=O)(O)OCCCO

InChI

• InChI 1.03: InChI=1S/C37H52N15O20P3/c1-63-27-25(19(10-54)68-34(27)51-14-44-23-30(51)46-36(39)48-32(23)55)71-75(61,62)66-11-17-8-50(7-16-6-41-22-21(16)42-13-43-29(22)38)9-18(17)70-74(59,60)67-12-20-26(72-73(57,58)65-5-3-4-53)28(64-2)35(69-20)52-15-45-24-31(52)47-37(40)49-33(24)56/h6,13,15,17-20,25-28,34-35,41,53-54H,3-5,7-12,14H2,1-2H3,(H,57,58)(H,59,60)(H,61,62)(H2,38,42,43)(H2,39,48,55)(H3,40,47,49,56)/t17-,18+,19-,20-,25-,26-,27-,28-,34-,35-/m1/s1

InChIKey

• InChI 1.03: XYVXLTGAFUOPLT-UTNLYJRASA-N

SYSTEMATIC NAME

• ACDLabs 11.02: (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (S)-phosphate (non-preferred name)
• OpenEye OEToolkits 1.6.1: [(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-3H-purin-9-yl)-2-[[[(3R,4R)-4-[[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-8H-purin-9-yl)-2-(hydroxymethyl)-4-methoxy-oxolan-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate

PDBエントリ

全1件を表示しています

PDB-3hiv:
Crystal structure of Saporin-L1 in complex with the trinucleotide inhibitor, a transition state analogue