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BioLiP

PDB CCD ID: FXU
Number of entries in BioLiP: 2
Chemical formula: C12 H15 F3 N2 O4 S
InChI: InChI=1S/C12H15F3N2O4S/c1-22(19,20)6-5-10(16)11(18)17-8-3-2-4-9(7-8)21-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1
InChIKey: SJCAGVRRCBPLMJ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(F)F)c1
CACTVS 3.385C[S](=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)CCC(C(=O)Nc1cccc(c1)OC(F)(F)F)N
OpenEye OEToolkits 2.0.7CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(c1)OC(F)(F)F)N
Name:(2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide
ChEMBL: CHEMBL4744809
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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