BioLiP

PDB

BioLiP

PDB CCD ID:

RYR

Number of entries in BioLiP:

Chemical formula:

C22 H20 F3 N3 O2 S

InChI:

InChI=1S/C22H20F3N3O2S/c1-21(2,30-17-8-6-15(7-9-17)22(23,24)25)20(29)28-16-5-3-4-13(10-16)14-11-18(19(26)27)31-12-14/h3-12H,1-2H3,(H3,26,27)(H,28,29)

InChIKey:

OQVWICYACULMHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)C(F)(F)F)/N
OpenEye OEToolkits 3.1.0.0	CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)C(F)(F)F
CACTVS 3.385	CC(C)(Oc1ccc(cc1)C(F)(F)F)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N

Name:

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide

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).