ChemComp-D73: [(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: D73
• 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)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate

Chemical information

組成

組成式: C₃₇H₄₆N₁₀O₁₅P₂ / 原子数: 110 / 化学式量: 932.767 / 形式電荷: 0

その他

4uva

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: D73 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 4UVA

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)N=C3N(c1cc(c(cc1NC23C(c4ccccc4)CC(=[N@H])C)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O
• CACTVS 3.385: CC(=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)C2=NC(=O)NC3=O
• OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC(=N)C)c4ccccc4)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=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)C2=NC(=O)NC3=O
• OpenEye OEToolkits 1.7.6: [H]/N=C(\C)/C[C@@H](c1ccccc1)[C@@]23C(=O)NC(=O)N=C2N(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/C37H46N10O15P2/c1-17-9-22-23(10-18(17)2)46(34-37(45-22,35(53)44-36(54)43-34)21(11-19(3)38)20-7-5-4-6-8-20)12-24(48)28(50)25(49)13-59-63(55,56)62-64(57,58)60-14-26-29(51)30(52)33(61-26)47-16-42-27-31(39)40-15-41-32(27)47/h4-10,15-16,21,24-26,28-30,33,38,45,48-52H,11-14H2,1-3H3,(H,55,56)(H,57,58)(H2,39,40,41)(H,44,53,54)/b38-19+/t21-,24-,25+,26+,28-,29+,30+,33+,37-/m0/s1

InChIKey

• InChI 1.03: OFNGKAHUSCJIPW-MUDFCMHFSA-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)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
• OpenEye OEToolkits 1.7.6: [[(2R,3S,4S)-5-[(4aS)-4a-[(1S)-3-azanylidene-1-phenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5H-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-4uva:
LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1R,2S)