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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:(5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
組成式:C33 H32 N4 O4
電荷:0
化学式量:548.632 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
OpenEye OEToolkits2.0.7(6~{S},9~{a}~{S})-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-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
SMILESACDLabs12.01Oc1ccc(cc1)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc1ccccc1)Cc1cccc2ccccc21
InChIInChI1.06InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
InChIKeyInChI1.06HQWTUOLCGKIECB-XZWHSSHBSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1
SMILESCACTVS3.385Oc1ccc(C[CH]2N3[CH](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)CNC(=O)N2CCC(=O)N3[C@@H]2CN(C(=O)[C@@H]3Cc4ccc(cc4)O)Cc5cccc6c5cccc6
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CNC(=O)N2CCC(=O)N3C2CN(C(=O)C3Cc4ccc(cc4)O)Cc5cccc6c5cccc6

225158

件を2024-09-18に公開中

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