BioLiP

PDB

BioLiP

PDB CCD ID:

NRY

Number of entries in BioLiP:

Chemical formula:

C21 H15 F2 N2 O

InChI:

InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1

InChIKey:

QVAOSDLYVRSWEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c([n+](ccn2c1)CC(=O)c3ccc(cc3)F)c4ccc(cc4)F
ACDLabs 12.01	c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F
CACTVS 3.385	Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4

Name:

1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium

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).