BioLiP

PDB

BioLiP

PDB CCD ID:

O2I

Number of entries in BioLiP:

Chemical formula:

C20 H13 F2 N3 O2

InChI:

InChI=1S/C20H13F2N3O2/c1-25-18(7-6-12-2-4-13(11-23)5-3-12)24-17(20(25)27)10-14-8-15(21)19(26)16(22)9-14/h2-10,26H,1H3/b7-6+,17-10-

InChIKey:

LESKMMBFOZYPDE-SVHBSCFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7	CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/c3ccc(cc3)C#N
CACTVS 3.385	CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(cc3)C#N
CACTVS 3.385	CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(cc3)C#N

Name:

4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile

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).