BioLiP

PDB

BioLiP

PDB CCD ID:

LQ9

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N6 O3

InChI:

InChI=1S/C16H15F3N6O3/c1-8(21-14(26)10-7-11(16(17,18)19)23-25(10)2)15-22-13(24-28-15)9-4-5-20-12(6-9)27-3/h4-8H,1-3H3,(H,21,26)/t8-/m0/s1

InChIKey:

HBUQPGAOVFRJMM-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1nc(no1)c2ccnc(c2)OC)NC(=O)c3cc(nn3C)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(c1nc(no1)c2ccnc(c2)OC)NC(=O)c3cc(nn3C)C(F)(F)F
CACTVS 3.385	COc1cc(ccn1)c2noc(n2)[CH](C)NC(=O)c3cc(nn3C)C(F)(F)F
CACTVS 3.385	COc1cc(ccn1)c2noc(n2)[C@H](C)NC(=O)c3cc(nn3C)C(F)(F)F

Name:

~{N}-[(1~{S})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

ChEMBL:

CHEMBL4788669

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).