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概要配置情報関連するPDBエントリー

5XN

概要
表記:(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
組成式:C14 H14 Cl N6 O4
電荷:1
化学式量:365.752 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(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
OpenEye OEToolkits2.0.4[(2~{S})-3-[5-[2-[(3-chlorophenyl)methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanylidene-1,2-oxazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]azanium

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
InChIInChI1.03InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1
InChIKeyInChI1.03DZGCRPQMBJOQHX-JTQLQIEISA-O
SMILES_CANONICALCACTVS3.385[NH3+][C@@H](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O
SMILESCACTVS3.385[NH3+][CH](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)[NH3+]
SMILESOpenEye OEToolkits2.0.4c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)[NH3+]

224931

件を2024-09-11に公開中

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