SEQ2FUN

BioLiP

PDB CCD ID: 623
Number of entries in BioLiP: 1
Chemical formula: C20 H18 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+1
InChIKey: ZXIHYCYAQUQHSG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)/C(=N/[H])/N)F)C)F)\N
ACDLabs 10.04Fc3c(Oc1cc(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H])N)c2)c(F)c3C
CACTVS 3.341Cc1c(F)c(Oc2cccc(c2)C(N)=N)[nH+]c(Oc3cccc(c3)C(N)=N)c1F
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)C(=N[H])N)F)C)F)N
Name:3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE);
ZK-805623
DrugBank: DB04432
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).