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概要配置情報関連するPDBエントリー

S53

概要
表記:[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
組成式:C32 H29 F N4 O2
電荷:0
化学式量:520.597 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
OpenEye OEToolkits1.7.2[2-(5-fluoranyl-2-methyl-phenoxy)-1-phenyl-7-(phenylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(c4c1ccnc(c1n(c2ccccc2)c4Oc3cc(F)ccc3C)Cc5ccccc5)N6CCNCC6
InChIInChI1.03InChI=1S/C32H29FN4O2/c1-22-12-13-24(33)21-28(22)39-32-29(31(38)36-18-16-34-17-19-36)26-14-15-35-27(20-23-8-4-2-5-9-23)30(26)37(32)25-10-6-3-7-11-25/h2-15,21,34H,16-20H2,1H3
InChIKeyInChI1.03UIBPLELQTBSRIZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6
SMILESCACTVS3.370Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)Cc5ccccc5)C(=O)N6CCNCC6)F
SMILESOpenEye OEToolkits1.7.2Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)Cc5ccccc5)C(=O)N6CCNCC6)F

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件を2024-07-24に公開中

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