ChemComp-CAG: GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: CAG
• 名称: 名称: guanosine 5'-triphosphate P3-[1-(2-nitrophenyl)ethyl ester]

Chemical information

組成

組成式: C₁₈H₂₃N₆O₁₆P₃ / 原子数: 66 / 化学式量: 672.327 / 形式電荷: 0

その他

1gnr

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: CAG / モデル座標のPDB-ID: 1PLJ,1GNR

履歴

作成	1999年7月8日
記述子を修正	2011年6月4日

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

詳細

SMILES

• ACDLabs 10.04: [O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O)C
• CACTVS 3.341: C[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
• OpenEye OEToolkits 1.5.0: CC(c1ccccc1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O

SMILES CANONICAL

• CACTVS 3.341: C[C@@H](O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=O
• OpenEye OEToolkits 1.5.0: C[C@H](c1ccccc1[N+](=O)[O-])O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O

InChI

• InChI 1.03: InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1

InChIKey

• InChI 1.03: NYWDUFBXCCSYMK-JPDTYCKISA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 5'-O-[(S)-hydroxy{[(S)-hydroxy({(S)-hydroxy[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]guanosine
• OpenEye OEToolkits 1.5.0: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(1R)-1-(2-nitrophenyl)ethyl] hydrogen phosphate

PDBエントリ

全5件を表示しています

PDB-1gnq:
X-RAY CRYSTAL STRUCTURE ANALYSIS OF THE CATALYTIC DOMAIN OF THE ONCOGENE PRODUCT P21H-RAS COMPLEXED WITH CAGED GTP AND MANT DGPPNHP

PDB-1gnr:
X-RAY CRYSTAL STRUCTURE ANALYSIS OF THE CATALYTIC DOMAIN OF THE ONCOGENE PRODUCT P21H-RAS COMPLEXED WITH CAGED GTP AND MANT DGPPNHP

PDB-1plj:
CRYSTALLOGRAPHIC STUDIES ON P21H-RAS USING SYNCHROTRON LAUE METHOD: IMPROVEMENT OF CRYSTAL QUALITY AND MONITORING OF THE GTPASE REACTION AT DIFFERENT TIME POINTS

PDB-2cl6:
CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH S-caged GTP

PDB-2evw:
Crystal structure analysis of a fluorescent form of H-Ras p21 in complex with R-caged GTP