ChemComp-93M: (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydro...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 93M
• 名称: 名称: (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)

Chemical information

組成

組成式: C₃₉H₅₉N₁₀O₂₁P₃S / 原子数: 133 / 化学式量: 1128.926 / 形式電荷: 0

その他

5vdb

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 93M / 理論座標の詳細: Corina / モデル座標のPDB-ID: 5VDB

履歴

作成	2017年4月3日
公開	2017年7月26日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NCC(NC(CCCCNC(=O)CSCCNC(CCNC(=O)C(O)C(COP(OP(OCC3C(OP(O)(O)=O)C(C(n1cnc2c(N)ncnc12)O3)O)(O)=O)(O)=O)(C)C)=O)C(=O)O)=O)Cc4ccccc4
• CACTVS 3.385: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCC[CH](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O
• OpenEye OEToolkits 2.0.6: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCCCC(C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)O

SMILES CANONICAL

• CACTVS 3.385: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCC[C@H](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O
• OpenEye OEToolkits 2.0.6: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)O

InChI

• InChI 1.03: InChI=1S/C39H59N10O21P3S/c1-39(2,20-67-73(64,65)70-72(62,63)66-18-25-32(69-71(59,60)61)31(54)37(68-25)49-22-47-30-34(40)45-21-46-35(30)49)33(55)36(56)43-13-11-26(50)42-14-15-74-19-29(53)41-12-7-6-10-24(38(57)58)48-28(52)17-44-27(51)16-23-8-4-3-5-9-23/h3-5,8-9,21-22,24-25,31-33,37,54-55H,6-7,10-20H2,1-2H3,(H,41,53)(H,42,50)(H,43,56)(H,44,51)(H,48,52)(H,57,58)(H,62,63)(H,64,65)(H2,40,45,46)(H2,59,60,61)/t24-,25+,31+,32+,33-,37+/m0/s1

InChIKey

• InChI 1.03: UWVFJLUZBIMSSQ-RYFVFCQRSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
• OpenEye OEToolkits 2.0.6: (2~{S})-6-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]ethanoylamino]-2-[2-(2-phenylethanoylamino)ethanoylamino]hexanoic acid

PDBエントリ

全1件を表示しています

PDB-5vdb:
Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with bisubstrate analog 3