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概要配置情報関連するPDBエントリー

PX1

概要
表記:(1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE
組成式:C16 H13 N3 O6
電荷:0
化学式量:343.291 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(1E,2E)-7-amino-1-(hydroxymethylidene)-2-imino-4,6-dimethyl-3-oxo-2,3-dihydro-1H-phenoxazine-9-carbaldehyde
OpenEye OEToolkits2.0.73-azanyl-8-azanylidene-9-[bis(oxidanyl)methylidene]-4,6-dimethyl-7-oxidanylidene-phenoxazine-1-carboxylic acid

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=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=C\O
InChIInChI1.06InChI=1S/C16H13N3O6/c1-4-7(17)3-6(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3,18,23-24H,17H2,1-2H3,(H,21,22)/b18-9-
InChIKeyInChI1.06LOBCIKZSYRQAOC-NVMNQCDNSA-N
SMILES_CANONICALCACTVS3.385Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N)C3=C(O)O)Oc12
SMILESCACTVS3.385Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N)C3=C(O)O)Oc12
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C\1/C(=C(O)O)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N)C(=O)O
SMILESOpenEye OEToolkits2.0.7Cc1c(cc(c2c1OC3=C(C(=O)C(=N)C(=C(O)O)C3=N2)C)C(=O)O)N

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件を2024-11-13に公開中

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