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概要配置情報関連するPDBエントリー

R0H

概要
表記:methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
組成式:C17 H17 F N4 O3
電荷:0
化学式量:344.34 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
OpenEye OEToolkits2.0.7methyl (3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate

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(OC)C1(CCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12)CO
InChIInChI1.03InChI=1S/C17H17FN4O3/c1-25-16(24)17(8-23)4-5-22(7-17)15-13-11-3-2-10(18)6-12(11)21-14(13)19-9-20-15/h2-3,6,9,23H,4-5,7-8H2,1H3,(H,19,20,21)/t17-/m1/s1
InChIKeyInChI1.03OVLJZTWXOSQLFV-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILESCACTVS3.385COC(=O)[C]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)[C@@]1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO
SMILESOpenEye OEToolkits2.0.7COC(=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO

221051

件を2024-06-12に公開中

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