BioLiP

PDB

BioLiP

PDB CCD ID:

3YY

Number of entries in BioLiP:

Chemical formula:

C18 H13 F N4 O2

InChI:

InChI=1S/C18H13FN4O2/c19-12-8-6-11(7-9-12)15-14(16-17(24)21-18(25)20-16)10-23(22-15)13-4-2-1-3-5-13/h1-10,16H,(H2,20,21,24,25)/t16-/m1/s1

InChIKey:

MPQWYPLPWGUMJE-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)[C@@H]4C(=O)NC(=O)N4
CACTVS 3.370	Fc1ccc(cc1)c2nn(cc2[CH]3NC(=O)NC3=O)c4ccccc4
OpenEye OEToolkits 1.7.0	c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)C4C(=O)NC(=O)N4
CACTVS 3.370	Fc1ccc(cc1)c2nn(cc2[C@H]3NC(=O)NC3=O)c4ccccc4
ACDLabs 12.01	O=C4NC(=O)NC4c1cn(nc1c2ccc(F)cc2)c3ccccc3

Name:

(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione

ZINC:

ZINC000100412151

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).