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BioLiP

PDB CCD ID: G6U
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F6 N O S
InChI: InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1
InChIKey: YYXWITVRPMLRKC-UDFXQGOISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
CACTVS 3.385CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
CACTVS 3.385CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)CCNCC=CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Name:~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
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)(download the PDF file).
  • 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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