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BioLiP

PDB CCD ID: S1I
Number of entries in BioLiP: 1
Chemical formula: C24 H23 F2 N3 O2 S
InChI: InChI=1S/C24H23F2N3O2S/c25-24(26)11-9-23(10-12-24,31-19-7-2-1-3-8-19)22(30)29-18-6-4-5-16(13-18)17-14-20(21(27)28)32-15-17/h1-8,13-15H,9-12H2,(H3,27,28)(H,29,30)
InChIKey: XJIKVAPKYYLZHB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)OC2(CCC(CC2)(F)F)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)(F)F)Oc4ccccc4)\N
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide
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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