BioLiP

PDB

BioLiP

PDB CCD ID:

YBB

Number of entries in BioLiP:

Chemical formula:

C20 H19 F3 N2 O2

InChI:

InChI=1S/C20H19F3N2O2/c21-20(22,23)27-17-8-4-14(5-9-17)3-6-15-13-16(19(24)26)7-10-18(15)25-11-1-2-12-25/h3-10,13H,1-2,11-12H2,(H2,24,26)

InChIKey:

QQRLGTQPIXISFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccc(N2CCCC2)c(/C=C/c3ccc(OC(F)(F)F)cc3)c1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=Cc2cc(ccc2N3CCCC3)C(=O)N)OC(F)(F)F
CACTVS 3.385	NC(=O)c1ccc(N2CCCC2)c(C=Cc3ccc(OC(F)(F)F)cc3)c1
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/c2cc(ccc2N3CCCC3)C(=O)N)OC(F)(F)F
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1)/C=C/c1cc(ccc1N1CCCC1)C(N)=O

Name:

4-(pyrrolidin-1-yl)-3-{(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl}benzamide

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).