BioLiP

PDB

BioLiP

PDB CCD ID:

PO7

Number of entries in BioLiP:

Chemical formula:

C19 H18 F2 N4 O2

InChI:

InChI=1S/C19H18F2N4O2/c1-19(2,3)16-13(22-9-23-16)8-15-18(27)24-14(17(26)25-15)7-10-6-11(20)4-5-12(10)21/h4-9H,1-3H3,(H,22,23)(H,24,27)(H,25,26)/b14-7?,15-8-

InChIKey:

YRMXYQDFDXFFPU-QEJIEUBGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)c1c([nH]cn1)/C=C\2/C(=O)NC(=Cc3cc(ccc3F)F)C(=O)N2
OpenEye OEToolkits 2.0.6	CC(C)(C)c1c([nH]cn1)C=C2C(=O)NC(=Cc3cc(ccc3F)F)C(=O)N2
CACTVS 3.385	CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cc(F)ccc3F
CACTVS 3.385	CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)\C(NC2=O)=C\c3cc(F)ccc3F

Name:

(6Z)-3-[[2,5-bis(fluoranyl)phenyl]methylidene]-6-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione

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).