BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJ0

Number of entries in BioLiP:

Chemical formula:

C23 H19 F3 N4 O5

InChI:

InChI=1S/C23H19F3N4O5/c1-12-13(5-4-6-16(12)23(24,25)26)10-30-19(31)15(20(32)33)11-29(22(30)35)14-7-8-17-18(9-14)28(3)21(34)27(17)2/h4-9,11H,10H2,1-3H3,(H,32,33)

InChIKey:

ZIBWMHSPYLALGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O
OpenEye OEToolkits 2.0.7	Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N(C(=O)N4C)C)C(=O)O

Name:

1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)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).