BioLiP

PDB

BioLiP

PDB CCD ID:

F8Q

Number of entries in BioLiP:

Chemical formula:

C23 H26 F N2 O2

InChI:

InChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1

InChIKey:

VDMBGVBPYJVMMO-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC
CACTVS 3.385	COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F

Name:

[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

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).