BioLiP

PDB

BioLiP

PDB CCD ID:

A1H64

Number of entries in BioLiP:

Chemical formula:

C21 H22 F2 N6 O2

InChI:

InChI=1S/C21H22F2N6O2/c1-12-20(30)27-18-14(25-12)4-3-13(17(18)22)11-28-7-9-29(10-8-28)16-6-5-15(21(31)24-2)26-19(16)23/h3-6H,7-11H2,1-2H3,(H,24,31)(H,27,30)

InChIKey:

WXRCLFFPZXJCLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O)Nc4c3F)c(F)n1
OpenEye OEToolkits 2.0.7	CC1=Nc2ccc(c(c2NC1=O)F)CN3CCN(CC3)c4ccc(nc4F)C(=O)NC

Name:

6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide

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).