BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJ3

Number of entries in BioLiP:

Chemical formula:

C23 H19 F3 N4 O5

InChI:

InChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,12H,9-11H2,1H3,(H,27,34)(H,32,33)

InChIKey:

MUZPDPKTCZSNCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC4=O)C(=O)O

Name:

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid

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).