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概要配置情報関連するPDBエントリー

CZP

概要
表記:(8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBENZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H) -ONE
別名:CP-COELENETERAZINE
組成式:C25 H27 N3 O5
電荷:0
化学式量:449.499 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits1.5.0(2S)-8-(cyclopentylmethyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[3,2-a]pyrazin-3-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
SMILESACDLabs10.04O=C1N3C=C(NC(C3=NC1(OO)Cc2ccc(O)cc2)CC4CCCC4)c5ccc(O)cc5
SMILES_CANONICALCACTVS3.341OO[C@]1(Cc2ccc(O)cc2)N=C3[C@H](CC4CCCC4)NC(=CN3C1=O)c5ccc(O)cc5
SMILESCACTVS3.341OO[C]1(Cc2ccc(O)cc2)N=C3[CH](CC4CCCC4)NC(=CN3C1=O)c5ccc(O)cc5
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1C[C@@]2(C(=O)N3C=C(NC(C3=N2)CC4CCCC4)c5ccc(cc5)O)OO)O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CC2(C(=O)N3C=C(NC(C3=N2)CC4CCCC4)c5ccc(cc5)O)OO)O
InChIInChI1.03InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25-/m0/s1
InChIKeyInChI1.03XOSFCMOTHZJUQK-OFVILXPXSA-N

248636

件を2026-02-04に公開中

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