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1CG

Summary
Name:[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid
Formula:C23 H18 F N3 O6 S
Formal charge:0
Formula weight:483.469 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid
OpenEye OEToolkits1.7.62-[[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]phenyl]amino]-2-oxidanylidene-ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(=O)Nc1ccc(cc1)CC(c2nc3ccccc3o2)S(=O)(=O)Nc4ccc(F)cc4
InChIInChI1.03InChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyInChI1.03ZSINWSQBKYZRCH-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C(=O)Nc1ccc(C[C@@H](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1
SMILESCACTVS3.370OC(=O)C(=O)Nc1ccc(C[CH](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)nc(o2)[C@H](Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)nc(o2)C(Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F

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数据于2024-07-31公开中

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