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概要配置情報関連するPDBエントリー

E8D

概要

表記:	2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one
組成式:	C18 H13 F2 N5 O2
電荷:	0
化学式量:	369.325 Da
分子種別:	NON-POLYMER

化合物名

プログラム	バージョン	表記
ACDLabs	12.01	2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits	2.0.6	2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-phenyl-5,7-dihydropteridin-6-one

化合物記述子（線形表記）

種別	プログラム	バージョン	表記
SMILES	ACDLabs	12.01	c23cnc(Nc1cc(c(c(c1)F)O)F)nc2N(CC(N3)=O)c4ccccc4
InChI	InChI	1.03	InChI=1S/C18H13F2N5O2/c19-12-6-10(7-13(20)16(12)27)22-18-21-8-14-17(24-18)25(9-15(26)23-14)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,23,26)(H,21,22,24)
InChIKey	InChI	1.03	LGIWSHCSALMSPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F
SMILES	CACTVS	3.385	Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)Nc4cc(c(c(c4)F)O)F
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)Nc4cc(c(c(c4)F)O)F

226707

件を2024-10-30に公開中

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