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BioLiP

PDB CCD ID: SB2
Number of entries in BioLiP: 12
Chemical formula: C21 H16 F N3 O S
InChI: InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1
InChIKey: CDMGBJANTYXAIV-MHZLTWQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
CACTVS 3.385C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.5CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
ACDLabs 10.04Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4
OpenEye OEToolkits 1.7.5C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
Name:4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
ZINC: ZINC000003815700
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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