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概要配置情報関連するPDBエントリー

I24

概要
表記:2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
組成式:C22 H28 F2 N6 O2
電荷:0
化学式量:446.494 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.042-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
OpenEye OEToolkits1.5.02-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc1cccc(F)c1Cn4cnc3c4nc(OCCCC)nc3NCCN2CCOCC2
SMILES_CANONICALCACTVS3.341CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1
SMILESCACTVS3.341CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4
SMILESOpenEye OEToolkits1.5.0CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4
InChIInChI1.03InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
InChIKeyInChI1.03UGZWPZWADDDTRN-UHFFFAOYSA-N

227344

件を2024-11-13に公開中

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