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BioLiP

PDB CCD ID: TQI
Number of entries in BioLiP: 1
Chemical formula: C18 H14 Cl F3 N2 O4 S
InChI: InChI=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
InChIKey: YOZOZANENKPWEP-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
CACTVS 3.352OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F
CACTVS 3.352OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NS(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
Name:N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYPTOPHAN
ChEMBL: CHEMBL1738910
ZINC: ZINC000002646182
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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