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XQS

概要
表記:sibrafiban (active form)
別名:({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid
Ro-44-3888
組成式:C18 H24 N4 O5
電荷:0
化学式量:376.407 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({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid
OpenEye OEToolkits2.0.72-[1-[(2~{S})-2-[(4-carbamimidoylphenyl)carbonylamino]propanoyl]piperidin-4-yl]oxyethanoic 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
SMILESACDLabs12.01C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N)=N)cc2)=O)C
InChIInChI1.03InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1
InChIKeyInChI1.03BHOGTSLQMNCJHA-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385C[C@H](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
SMILESCACTVS3.385C[CH](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](C)C(=O)N2CCC(CC2)OCC(=O)O)\N
SMILESOpenEye OEToolkits2.0.7CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)c2ccc(cc2)C(=N)N

226707

件を2024-10-30に公開中

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