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概要配置情報関連するPDBエントリー

MDW

概要
表記:(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE
別名:6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAMIDE
組成式:C18 H20 N2 O7 S
電荷:0
化学式量:408.426 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
OpenEye OEToolkits1.5.0(1R,2S)-N,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(c1ccc(OC)cc1)N3C(c2c(cc(O)c(OC)c2)CC3)C(=O)NO
SMILES_CANONICALCACTVS3.341COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO
SMILESCACTVS3.341COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[CH]2C(=O)NO
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1ccc(cc1)S(=O)(=O)[N@]2CCc3cc(c(cc3[C@@H]2C(=O)NO)OC)O
SMILESOpenEye OEToolkits1.5.0COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O
InChIInChI1.03InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
InChIKeyInChI1.03AYFCYVLVRYQGME-QGZVFWFLSA-N

222415

件を2024-07-10に公開中

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