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概要配置情報関連するPDBエントリー

PKP

概要
表記:4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
組成式:C21 H18 Cl N O3 S
電荷:0
化学式量:399.891 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'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one
OpenEye OEToolkits2.0.72-[4-[(6-chloranyl-1,3-benzothiazol-2-yl)oxy]phenyl]-5,5-dimethyl-3-oxidanyl-cyclohex-2-en-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C1C(C)(C)CC(=C(C1=O)c2ccc(cc2)Oc3nc4c(s3)cc(cc4)Cl)O
InChIInChI1.03InChI=1S/C21H18ClNO3S/c1-21(2)10-16(24)19(17(25)11-21)12-3-6-14(7-4-12)26-20-23-15-8-5-13(22)9-18(15)27-20/h3-9,24H,10-11H2,1-2H3
InChIKeyInChI1.03POUJNUFBEAPAJW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O
SMILESCACTVS3.385CC1(C)CC(=C(C(=O)C1)c2ccc(Oc3sc4cc(Cl)ccc4n3)cc2)O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(CC(=C(C(=O)C1)c2ccc(cc2)Oc3nc4ccc(cc4s3)Cl)O)C
SMILESOpenEye OEToolkits2.0.7CC1(CC(=C(C(=O)C1)c2ccc(cc2)Oc3nc4ccc(cc4s3)Cl)O)C

222415

件を2024-07-10に公開中

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