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TQI

Summary
Name:N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYPTOPHAN
Formula:C18 H14 Cl F3 N2 O4 S
Formal charge:0
Formula weight:446.828 Da
Component type:L-PEPTIDE LINKING

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.1(2S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F
SMILESCACTVS3.352OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.6.1c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NS(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
SMILESOpenEye OEToolkits1.6.1c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
InChIInChI1.03InChI=1S/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26)/t16-/m0/s1
InChIKeyInChI1.03YOZOZANENKPWEP-INIZCTEOSA-N

222415

數據於2024-07-10公開中

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