BioLiP

PDB

BioLiP

PDB CCD ID:

W5S

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O

InChI:

InChI=1S/C13H14N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)

InChIKey:

JOCMWXDUQHVTDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3
OpenEye OEToolkits 2.0.7	Cc1c(n(c2c1c(ncn2)N)Cc3ccco3)C
CACTVS 3.385	Cc1n(Cc2occc2)c3ncnc(N)c3c1C

Name:

7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ZINC:

ZINC000003888754

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).