BioLiP

PDB

BioLiP

PDB CCD ID:

7LF

Number of entries in BioLiP:

Chemical formula:

C22 H18 F N2 O

InChI:

InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1

InChIKey:

ZBYPLLMQZPJMEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C
CACTVS 3.385	Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F

Name:

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

ChEMBL:

CHEMBL4804072

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).