BioLiP

PDB

BioLiP

PDB CCD ID:

A1APG

Number of entries in BioLiP:

Chemical formula:

C25 H24 N8 O2

InChI:

InChI=1S/C25H24N8O2/c1-32-15-20(11-28-32)29-24-22(23(26)34)31-21(12-27-24)18-13-33(14-18)25(35)30-19-9-7-17(8-10-19)16-5-3-2-4-6-16/h2-12,15,18H,13-14H2,1H3,(H2,26,34)(H,27,29)(H,30,35)

InChIKey:

YCWQJPOTEMLNJY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1cc(Nc2ncc(nc2C(N)=O)C2CN(C2)C(=O)Nc2ccc(cc2)c2ccccc2)cn1
CACTVS 3.385	Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)cn1
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)Nc2c(nc(cn2)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)C(=O)N

Name:

6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-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).