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概要配置情報関連するPDBエントリー

W01

概要
表記:2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
別名:WIN61209
組成式:C17 H21 N5 O2
電荷:0
化学式量:327.381 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole
OpenEye OEToolkits1.5.05-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-2-methyl-1,2,3,4-tetrazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
SMILES_CANONICALCACTVS3.341Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2
SMILESCACTVS3.341Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C
SMILESOpenEye OEToolkits1.5.0Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C
InChIInChI1.03InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
InChIKeyInChI1.03RVZKQTQAFHEOKT-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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