ChemComp-4TJ: 2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 4TJ
• 名称: 名称: 2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate

Chemical information

組成

組成式: C₅₀H₆₆N₈O₁₂S₂ / 原子数: 138 / 化学式量: 1035.235 / 形式電荷: 0

その他

5bmf

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 4TJ / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5BMF

履歴

作成	2015年5月22日
公開	2015年7月29日

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

詳細

SMILES

• ACDLabs 12.01: N1(C(c6c(N(C)C1=O)nc(CCCC(NCCOCCOCCNC(=O)CCCCCN2/C(C(c3c2cc(cc3)S(O)(=O)=O)(C)C)=C\C=C\C=C\C4=[N+](c5ccc(cc5C4(C)C)S(=O)([O-])=O)CC)=O)n6)=O)C
• CACTVS 3.385: CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O
• OpenEye OEToolkits 1.9.2: CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C

SMILES CANONICAL

• CACTVS 3.385: CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O
• OpenEye OEToolkits 1.9.2: CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C

InChI

• InChI 1.03: InChI=1S/C50H66N8O12S2/c1-8-57-38-24-22-34(71(63,64)65)32-37(38)50(4,5)40(57)16-11-9-12-17-41-49(2,3)36-23-21-35(72(66,67)68)33-39(36)58(41)27-14-10-13-19-43(59)51-25-28-69-30-31-70-29-26-52-44(60)20-15-18-42-53-45-46(54-42)55(6)48(62)56(7)47(45)61/h9,11-12,16-17,21-24,32-33H,8,10,13-15,18-20,25-31H2,1-7H3,(H4-,51,52,53,54,59,60,61,63,64,65,66,67,68)

InChIKey

• InChI 1.03: PHMVJTFYMDAUCS-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
• OpenEye OEToolkits 1.9.2: 2-[5-[1-[6-[2-[2-[2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]butanoylamino]ethoxy]ethoxy]ethylamino]-6-oxidanylidene-hexyl]-3,3-dimethyl-6-sulfo-indol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-indol-1-ium-5-sulfonate

PDBエントリ

全1件を表示しています

PDB-5bmf:
Crystal Structure of a Theophylline binding antibody Fab fragment