BioLiP

PDB

BioLiP

PDB CCD ID:

S1I

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)OC2(CCC(CC2)(F)F)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N
CACTVS 3.385	NC(=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, Lydia 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).