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概要配置情報関連するPDBエントリー

PSG

概要
表記:4-nitrophenyl 1-thio-beta-D-glucopyranoside
別名:PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE
4-nitrophenyl 1-thio-beta-D-glucoside; 4-nitrophenyl 1-thio-D-glucoside; 4-nitrophenyl 1-thio-glucoside
組成式:C12 H15 N O7 S
電荷:0
化学式量:317.315 Da
分子種別:D-saccharide

化合物名

プログラムバージョン表記
ACDLabs10.044-nitrophenyl 1-thio-beta-D-glucopyranoside
OpenEye OEToolkits1.5.0(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyl-oxane-3,4,5-triol
PDB-CARE1.0para-nitrophenyl-1-thio-b-D-glucopyranoside

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04[O-][N+](=O)c2ccc(SC1OC(C(O)C(O)C1O)CO)cc2
SMILES_CANONICALCACTVS3.341OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.341OC[CH]1O[CH](Sc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1[N+](=O)[O-])SC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O
InChIInChI1.03InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyInChI1.03IXFOBQXJWRLXMD-ZIQFBCGOSA-N

223532

件を2024-08-07に公開中

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