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概要配置情報関連するPDBエントリー

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概要
表記:5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
組成式:C36 H41 N5 O3
電荷:0
化学式量:591.742 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.65-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C36H41N5O3/c1-36(2,24-42)38-18-20-41-32-17-19-40(22-27-15-16-33(44-3)30-14-7-6-13-29(27)30)23-31(32)34(39-41)35(43)37-21-26-11-8-10-25-9-4-5-12-28(25)26/h4-16,38,42H,17-24H2,1-3H3,(H,37,43)
InChIKeyInChI1.03MZJWSMMILGDGIP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
SMILESCACTVS3.385COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC
SMILESOpenEye OEToolkits2.0.6CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC

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件を2024-07-10に公開中

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