BioLiP

PDB

BioLiP

PDB CCD ID:

ULS

Number of entries in BioLiP:

Chemical formula:

C16 H10 F4 N2 O2

InChI:

InChI=1S/C16H10F4N2O2/c17-9-3-8(6-21)4-10(5-9)24-13-7-22-15(16(18,19)20)14-11(13)1-2-12(14)23/h3-5,7,12,23H,1-2H2/t12-/m1/s1

InChIKey:

QJVMUDSPENWIOV-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Oc2cnc(c3c2CCC3O)C(F)(F)F)F)C#N
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Oc2cnc(c3c2CC[C@H]3O)C(F)(F)F)F)C#N
CACTVS 3.385	O[C@@H]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F
ACDLabs 12.01	N#Cc1cc(cc(c1)Oc2cnc(c3c2CCC3O)C(F)(F)F)F
CACTVS 3.385	O[CH]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F

Name:

3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile

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).