BioLiP

PDB

BioLiP

PDB CCD ID:

L49

Number of entries in BioLiP:

Chemical formula:

C19 H14 F4 N2 O2

InChI:

InChI=1S/C19H14F4N2O2/c20-16-6-4-13(5-7-16)17(11-25-9-8-24-12-25)27-18(26)14-2-1-3-15(10-14)19(21,22)23/h1-10,12,17H,11H2/t17-/m1/s1

InChIKey:

FQDXUJLXGMFAIY-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
CACTVS 3.385	Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)OC(Cn2ccnc2)c3ccc(cc3)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F
ACDLabs 12.01	FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1

Name:

(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

ZINC:

ZINC000073198568

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).