BioLiP

PDB

BioLiP

PDB CCD ID:

G4I

Number of entries in BioLiP:

Chemical formula:

C25 H27 F3 N6 O3

InChI:

InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)

InChIKey:

QLKAFHZJICDACE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C
OpenEye OEToolkits 2.0.7	Cc1c(cccc1N=C(C)O)N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(cc4)OC(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1c(cccc1/N=C(/C)\O)/N=C/2\NC(=NC=N2)N3CCC(CC3)OCc4ccc(cc4)OC(F)(F)F

Name:

(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid

ChEMBL:

CHEMBL1813048

ZINC:

ZINC000072110942

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).