BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3F

Number of entries in BioLiP:

Chemical formula:

C25 H26 F3 N8 O3

InChI:

InChI=1S/C25H25F3N8O3/c1-16-22(23(31-15-30-16)38-10-9-35(2)3)17-7-8-20(29-12-17)13-36-14-21(39-34-36)33-24(37)32-19-6-4-5-18(11-19)25(26,27)28/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H-,32,33,34,37)/p+1

InChIKey:

RCCQGUWPTDCULB-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCOc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2
OpenEye OEToolkits 2.0.7	Cc1c(c(ncn1)OCCN(C)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F

Name:

1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

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).