BioLiP

PDB

BioLiP

PDB CCD ID:

B6J

Number of entries in BioLiP:

Chemical formula:

C18 H14 N6 O2

InChI:

InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)

InChIKey:

UJIAQDJKSXQLIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O
ACDLabs 12.01	c1c(cccc1c4c(c2cccc(O)c2)nc3c(c(nc(n3)N)N)n4)O

Name:

3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol

ChEMBL:

CHEMBL230011

DrugBank:

DB05552

ZINC:

ZINC000006718666

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).