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概要配置情報関連するPDBエントリー

PV7

概要
表記:4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
組成式:C23 H23 N3 O5 S
電荷:0
化学式量:453.511 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
OpenEye OEToolkits2.0.74-[[(1~{R})-6-methoxy-1-methyl-1-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2~{H}-isoquinolin-7-yl]oxy]benzoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O
InChIInChI1.03InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1
InChIKeyInChI1.03CPPVZZXHKAJGRZ-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O
SMILESCACTVS3.385COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4
SMILESOpenEye OEToolkits2.0.7CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4

223532

件を2024-08-07に公開中

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