BioLiP

PDB

BioLiP

PDB CCD ID:

YKW

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N7

InChI:

InChI=1S/C18H20ClN7/c1-2-25-9-11-26(12-10-25)18-23-16-15(20-7-8-21-16)17(24-18)22-14-5-3-13(19)4-6-14/h3-8H,2,9-12H2,1H3,(H,21,22,23,24)

InChIKey:

BZUWWBFNILEVHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1CCN(CC1)c2nc3c(c(n2)Nc4ccc(cc4)Cl)nccn3
CACTVS 3.385	CCN1CCN(CC1)c2nc(Nc3ccc(Cl)cc3)c4nccnc4n2

Name:

~{N}-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pteridin-4-amine

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).