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概要配置情報関連するPDBエントリー

G6J

概要

表記:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one
組成式:	C19 H23 F2 N5 O2
電荷:	0
化学式量:	391.415 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	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits	2.0.6	(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5,8-dipropyl-7~{H}-pteridin-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	c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F
InChI	InChI	1.03	InChI=1S/C19H23F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h8-11,27H,4-7H2,1-3H3,(H,22,23,24)/t11-/m1/s1
InChIKey	InChI	1.03	OQSCAKQGDHBTSX-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1[C@H](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILES	CACTVS	3.385	CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F
SMILES	OpenEye OEToolkits	2.0.6	CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F

224004

件を2024-08-21に公開中

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