BioLiP

PDB

BioLiP

PDB CCD ID:

K85

Number of entries in BioLiP:

Chemical formula:

C16 H18 F3 N3 O3

InChI:

InChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3

InChIKey:

QJLVYXNWBWLHFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(OC)c2
OpenEye OEToolkits 1.7.6	CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)F
CACTVS 3.370	COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2

Name:

propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate;
KPT-185

ZINC:

ZINC000095921015

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).