BioLiP

PDB

BioLiP

PDB CCD ID:

6GM

Number of entries in BioLiP:

Chemical formula:

C22 H20 N6 O

InChI:

InChI=1S/C22H20N6O/c23-22-26-20(16-7-9-19(29)10-8-16)13-21(27-22)28(14-17-5-1-3-11-24-17)15-18-6-2-4-12-25-18/h1-13,29H,14-15H2,(H2,23,26,27)

InChIKey:

LXSAXBJSZAHFFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O
CACTVS 3.385	Nc1nc(cc(n1)c2ccc(O)cc2)N(Cc3ccccn3)Cc4ccccn4
ACDLabs 12.01	c1cc(ccc1c2nc(N)nc(c2)N(Cc3ccccn3)Cc4ccccn4)O

Name:

4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol

ZINC:

ZINC000584904742

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).