ChemComp-55X: S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahy...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 55X
• 名称: 名称: S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12; 別称: S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxi

Chemical information

組成

組成式: C₄₈H₇₅N₇O₁₅P₂S / 原子数: 148 / 化学式量: 1084.16 / 形式電荷: 0

その他

5cw8

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 55X / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5CW8

履歴

作成	2015年7月31日
Other modification	2015年9月16日
公開	2016年2月17日
Modify synonyms	2020年6月5日

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

詳細

SMILES

• ACDLabs 12.01: C(SC(C(C)CCCC(C)C4CCC3C4(CCC2C1(CCC(=O)C=C1CCC23)C)C)=O)CNC(=O)CCNC(=O)C(O)C(COP(OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP(O)(=O)O)(O)=O)(C)C
• CACTVS 3.385: C[CH](CCC[CH](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH]4CC[CH]5[CH]6CCC7=CC(=O)CC[C]7(C)[CH]6CC[C]45C
• OpenEye OEToolkits 1.9.2: CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C4CCC5C4(CCC6C5CCC7=CC(=O)CCC67C)C

SMILES CANONICAL

• CACTVS 3.385: C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C
• OpenEye OEToolkits 1.9.2: C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C

InChI

• InChI 1.03: InChI=1S/C48H75N7O15P2S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)73-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-68-72(65,66)67-23-35-39(70-71(62,63)64)38(58)44(69-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35?,38?,39?,40?,44?,47+,48-/m1/s1

InChIKey

• InChI 1.03: VHFLMCCTKSGQAT-YKQRDCBHSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12-dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosphapentadecan-15-yl} (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name)
• OpenEye OEToolkits 1.9.2: S-[2-[3-[[4-[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanethioate

PDBエントリ

全1件を表示しています

PDB-5cw8:
Crystal structure of Mycobacterium tuberculosis KstR in complex with 3-oxo-4-cholesten-26-oyl-CoA