BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZC

Number of entries in BioLiP:

Chemical formula:

C16 H11 F3 N2 O2

InChI:

InChI=1S/C16H11F3N2O2/c17-16(18,19)10-5-12(14-7-20-8-23-14)11-3-4-21(13(11)6-10)15(22)9-1-2-9/h3-9H,1-2H2

InChIKey:

HWUCNNDBMZNEHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cn(c2c1c(cc(c2)C(F)(F)F)c3cnco3)C(=O)C4CC4
CACTVS 3.385	FC(F)(F)c1cc2n(ccc2c(c1)c3ocnc3)C(=O)C4CC4
ACDLabs 14.52	FC(F)(F)c1cc(c2ccn(C(=O)C3CC3)c2c1)c1cnco1

Name:

cyclopropyl[(4M)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-indol-1-yl]methanone

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).