BioLiP

PDB

BioLiP

PDB CCD ID:

A1AAQ

Number of entries in BioLiP:

Chemical formula:

C21 H21 N5 O2

InChI:

InChI=1S/C21H21N5O2/c22-20(23)14-4-8-18(9-5-14)27-12-16-2-1-3-17(26-16)13-28-19-10-6-15(7-11-19)21(24)25/h1-11H,12-13H2,(H3,22,23)(H3,24,25)

InChIKey:

UDMQJIVHWQYKTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N)n2)cc1
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/c1ccc(cc1)OCc2nc(ccc2)COc3ccc(cc3)/C(=N\[H])/N
OpenEye OEToolkits 2.0.7	c1cc(nc(c1)COc2ccc(cc2)C(=N)N)COc3ccc(cc3)C(=N)N
ACDLabs 12.01	N=C(N)c1ccc(cc1)OCc1cccc(COc2ccc(cc2)C(=N)N)n1

Name:

4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide)

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).