BioLiP

PDB

BioLiP

PDB CCD ID:

38E

Number of entries in BioLiP:

Chemical formula:

C12 H10 F2 N2 O2

InChI:

InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-

InChIKey:

ZDDIJYXDUBFLID-YHYXMXQVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2
CACTVS 3.385	CN1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C
OpenEye OEToolkits 1.9.2	CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C
OpenEye OEToolkits 1.9.2	CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C
CACTVS 3.385	CN1C(=NC(=C/c2cc(F)c(O)c(F)c2)\C1=O)C

Name:

(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one

ZINC:

ZINC000098208407

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).