BioLiP

PDB

BioLiP

PDB CCD ID:

Z23

Number of entries in BioLiP:

Chemical formula:

C20 H19 F2 N5 O2

InChI:

InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+2

InChIKey:

ZXIHYCYAQUQHSG-UHFFFAOYSA-P

SMILES:

Software	SMILES
ACDLabs 10.04	Fc3c(Oc1cc(C(=[NH2+])\N)ccc1)nc(Oc2cccc(C(=[NH2+])\N)c2)c(F)c3C
CACTVS 3.341	Cc1c(F)c(Oc2cccc(c2)C(N)=[NH2+])nc(Oc3cccc(c3)C(N)=[NH2+])c1F
OpenEye OEToolkits 1.5.0	Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C(=[NH2+])N)F

Name:

DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE;
ZK-805623

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).