BioLiP

PDB

BioLiP

PDB CCD ID:

ULM

Number of entries in BioLiP:

Chemical formula:

C13 H11 F6 N O2

InChI:

InChI=1S/C13H11F6NO2/c14-7-1-6-8(22-5-2-12(15,16)3-5)4-20-11(13(17,18)19)9(6)10(7)21/h4-5,7,10,21H,1-3H2/t7-,10-/m1/s1

InChIKey:

PUEJLMQBKXIGPV-GMSGAONNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1[C@H](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
ACDLabs 12.01	c1(cnc(c2c1CC(C2O)F)C(F)(F)F)OC3CC(C3)(F)F
CACTVS 3.385	O[CH]1[CH](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1c(c2c(c(n1)C(F)(F)F)C(C(C2)F)O)OC3CC(C3)(F)F
OpenEye OEToolkits 2.0.7	c1c(c2c(c(n1)C(F)(F)F)[C@@H]([C@@H](C2)F)O)OC3CC(C3)(F)F

Name:

(6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol

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).