BioLiP

PDB

BioLiP

PDB CCD ID:

A1BZE

Number of entries in BioLiP:

Chemical formula:

C18 H15 F3 N4 O3

InChI:

InChI=1S/C18H15F3N4O3/c19-18(20,21)10-3-13(15-5-22-9-28-15)16-23-4-14(24(16)6-10)17(26)25-11-1-2-12(25)8-27-7-11/h3-6,9,11-12H,1-2,7-8H2/t11-,12+

InChIKey:

OANZLTUUAVMTHM-TXEJJXNPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(cn2c(cnc2c1c3cnco3)C(=O)N4[C@@H]5CC[C@H]4COC5)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4[C@H]5CC[C@@H]4COC5
ACDLabs 14.52	FC(F)(F)c1cc(c2cnco2)c2ncc(C(=O)N3C4CCC3COC4)n2c1
CACTVS 3.385	FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4[CH]5CC[CH]4COC5
OpenEye OEToolkits 3.1.0.0	c1c(cn2c(cnc2c1c3cnco3)C(=O)N4C5CCC4COC5)C(F)(F)F

Name:

[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl][(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-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).