BioLiP

PDB

BioLiP

PDB CCD ID:

A1I16

Number of entries in BioLiP:

Chemical formula:

C22 H19 F3 N7 O2

InChI:

InChI=1S/C22H18F3N7O2/c1-13-20(14(2)28-12-27-13)15-6-7-18(26-9-15)10-32-11-19(34-31-32)30-21(33)29-17-5-3-4-16(8-17)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H-,29,30,31,33)/p+1

InChIKey:

JJQASPUODGTFMB-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(ncn1)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F
CACTVS 3.385	Cc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2

Name:

1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1-oxa-2,3$l^{4}-diazacyclopenta-2,4-dien-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).