BioLiP

PDB

BioLiP

PDB CCD ID:

P54

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 S

InChI:

InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3

InChIKey:

IIQUFGUOGYICIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N
CACTVS 3.370	Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1
ACDLabs 12.01	N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N

Name:

8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine

ChEMBL:

CHEMBL4166329

ZINC:

ZINC000103552638

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).