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概要配置情報関連するPDBエントリー

UTM

概要
表記:8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
組成式:C36 H35 N5 O
電荷:0
化学式量:553.696 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.018-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
OpenEye OEToolkits2.0.78-[4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-(1~{H}-pyrrolo[3,2-c]pyridin-3-yl)phenoxy]ethyl]phenyl]isoquinoline

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N7(Cc1ccc(c(c1)OCCc2ccc(cc2)c3c4c(ccc3)ccnc4)c5cnc6c5cncc6)CCN(C)CC7
InChIInChI1.03InChI=1S/C36H35N5O/c1-40-16-18-41(19-17-40)25-27-7-10-31(33-24-39-35-12-15-38-23-34(33)35)36(21-27)42-20-13-26-5-8-29(9-6-26)30-4-2-3-28-11-14-37-22-32(28)30/h2-12,14-15,21-24,39H,13,16-20,25H2,1H3
InChIKeyInChI1.03KOBJJEIVOKWSMI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)Cc2ccc(c(OCCc3ccc(cc3)c4cccc5ccncc45)c2)c6c[nH]c7ccncc67
SMILESCACTVS3.385CN1CCN(CC1)Cc2ccc(c(OCCc3ccc(cc3)c4cccc5ccncc45)c2)c6c[nH]c7ccncc67
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCN(CC1)Cc2ccc(c(c2)OCCc3ccc(cc3)c4cccc5c4cncc5)c6c[nH]c7c6cncc7
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)Cc2ccc(c(c2)OCCc3ccc(cc3)c4cccc5c4cncc5)c6c[nH]c7c6cncc7

223532

件を2024-08-07に公開中

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