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概要配置情報関連するPDBエントリー

XSE

概要
表記:(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
組成式:C21 H18 F N7 O S
電荷:0
化学式量:435.477 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(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
OpenEye OEToolkits2.0.7[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]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(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
InChIInChI1.06InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
InChIKeyInChI1.06FXOGSEZDYASZGS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILESCACTVS3.385Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2

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件を2024-07-10に公開中

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