ChemComp-D70: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrof...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: D70
• 名称: 名称: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate

Chemical information

組成

組成式: C₃₈H₅₀N₁₀O₁₅P₂ / 原子数: 115 / 化学式量: 948.809 / 形式電荷: 0

その他

4uv9

タイプ: non-polymer / PDB分類: HETAIN / 3文字コード: D70 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4UV9

履歴

作成	2014年8月5日
公開	2014年9月10日

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

詳細

SMILES

• ACDLabs 12.01: O=C2NC(=O)NC4N(c1cc(c(cc1NC24C(c3ccccc3)CC(=[N@H])CC)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O
• CACTVS 3.385: CCC(=N)C[CH](c1ccccc1)[C]23Nc4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH]2NC(=O)NC3=O
• OpenEye OEToolkits 1.7.6: CCC(=N)CC(c1ccccc1)C23C(NC(=O)NC2=O)N(c4cc(c(cc4N3)C)C)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: CCC(=N)C[C@@H](c1ccccc1)[C@]23Nc4cc(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2NC(=O)NC3=O
• OpenEye OEToolkits 1.7.6: CCC(=N)C[C@@H](c1ccccc1)[C@]23[C@@H](NC(=O)NC2=O)N(c4cc(c(cc4N3)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C38H50N10O15P2/c1-4-21(39)12-22(20-8-6-5-7-9-20)38-35(44-37(55)45-36(38)54)47(24-11-19(3)18(2)10-23(24)46-38)13-25(49)29(51)26(50)14-60-64(56,57)63-65(58,59)61-15-27-30(52)31(53)34(62-27)48-17-43-28-32(40)41-16-42-33(28)48/h5-11,16-17,22,25-27,29-31,34-35,39,46,49-53H,4,12-15H2,1-3H3,(H,56,57)(H,58,59)(H2,40,41,42)(H2,44,45,54,55)/b39-21+/t22-,25-,26+,27+,29-,30+,31+,34+,35-,38-/m0/s1

InChIKey

• InChI 1.03: MOIGHOAOYPRHPC-DYEICOIISA-N

SYSTEMATIC NAME

• ACDLabs 12.01: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
• OpenEye OEToolkits 1.7.6: [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1-phenyl-pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

PDBエントリ

全1件を表示しています

PDB-4uv9:
LSD1(KDM1A)-CoREST in complex with 1-Ethyl-Tranylcypromine