BioLiP

PDB

BioLiP

PDB CCD ID:

GH4

Number of entries in BioLiP:

Chemical formula:

C21 H19 F N4 O3

InChI:

InChI=1S/C21H19FN4O3/c22-17-12-24-20(11-23)25-21(17)26(8-9-27-16-4-2-1-3-5-16)13-15-6-7-18-19(10-15)29-14-28-18/h1-7,10-12,23H,8-9,13-14H2/b23-11+

InChIKey:

WKKCNOKGPKWFJS-FOKLQQMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)OCCN(Cc2ccc3c(c2)OCO3)c4c(cnc(n4)C=N)F
OpenEye OEToolkits 2.0.6	[H]/N=C/c1ncc(c(n1)N(CCOc2ccccc2)Cc3ccc4c(c3)OCO4)F
CACTVS 3.385	Fc1cnc(C=N)nc1N(CCOc2ccccc2)Cc3ccc4OCOc4c3

Name:

4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile

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).