BioLiP

PDB

BioLiP

PDB CCD ID:

AUE

Number of entries in BioLiP:

Chemical formula:

C12 H10 Cl N7

InChI:

InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)

InChIKey:

ZWNKKZSRANLVEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N
CACTVS 3.385	Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3
ACDLabs 12.01	n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl

Name:

6-(3-chlorophenyl)pteridine-2,4,7-triamine

ZINC:

ZINC000526061669

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).