BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4F

Number of entries in BioLiP:

Chemical formula:

C22 H23 F7 N2 O3

InChI:

InChI=1S/C22H23F7N2O3/c23-17-16(22(27,28)29)18(24)20(26)21(19(17)25)34-15-5-4-13(12-14(15)32)30-6-2-1-3-7-31-8-10-33-11-9-31/h4-5,12,30,32H,1-3,6-11H2

InChIKey:

XFQSUQKGMQJFSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NCCCCCN2CCOCC2)O)Oc3c(c(c(c(c3F)F)C(F)(F)F)F)F
CACTVS 3.385	Oc1cc(NCCCCCN2CCOCC2)ccc1Oc3c(F)c(F)c(c(F)c3F)C(F)(F)F

Name:

5-(5-morpholin-4-ylpentylamino)-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol

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).