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概要配置情報関連するPDBエントリー

NQV

概要
表記:4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide
組成式:C30 H42 N6 O3
電荷:0
化学式量:534.693 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide
OpenEye OEToolkits2.0.74-[[(3~{R})-4-cyclopentyl-1,3-dimethyl-2-oxidanylidene-3~{H}-pyrido[2,3-b]pyrazin-6-yl]amino]-~{N}-(1-methylpiperidin-4-yl)-3-propan-2-yloxy-benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c3cc(Nc2ccc(C(NC1CCN(C)CC1)=O)cc2OC(C)C)nc4c3N(C)C(C(N4C5CCCC5)C)=O
InChIInChI1.03InChI=1S/C30H42N6O3/c1-19(2)39-26-18-21(29(37)31-22-14-16-34(4)17-15-22)10-11-24(26)32-27-13-12-25-28(33-27)36(23-8-6-7-9-23)20(3)30(38)35(25)5/h10-13,18-20,22-23H,6-9,14-17H2,1-5H3,(H,31,37)(H,32,33)/t20-/m1/s1
InChIKeyInChI1.03AGCMTUNUCHFYSQ-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385CC(C)Oc1cc(ccc1Nc2ccc3N(C)C(=O)[C@@H](C)N(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILESCACTVS3.385CC(C)Oc1cc(ccc1Nc2ccc3N(C)C(=O)[CH](C)N(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1C(=O)N(c2ccc(nc2N1C3CCCC3)Nc4ccc(cc4OC(C)C)C(=O)NC5CCN(CC5)C)C
SMILESOpenEye OEToolkits2.0.7CC1C(=O)N(c2ccc(nc2N1C3CCCC3)Nc4ccc(cc4OC(C)C)C(=O)NC5CCN(CC5)C)C

223532

件を2024-08-07に公開中

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