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BioLiP

PDB CCD ID: D29
Number of entries in BioLiP: 1
Chemical formula: C13 H11 F6 N O S2
InChI: InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1
InChIKey: LCTALRIGMZILGK-KFVKGYIZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc(cc1C(F)(F)F)S(=O)/C=C/CC/N=C\S)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(cc(cc1C(F)(F)F)S(=O)C=CCCN=CS)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CC\N=C/S)cc(c1)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS
CACTVS 3.385FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S](=O)C=CCCN=CS
Name:(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
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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