BioLiP

PDB

BioLiP

PDB CCD ID:

W5G

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4

InChI:

InChI=1S/C13H16N4/c1-3-13(4-5-13)8-17(7-1)12-10-2-6-14-11(10)15-9-16-12/h2,6,9H,1,3-5,7-8H2,(H,14,15,16)

InChIKey:

GGTHBUVHAUVHID-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n2c1nccc1c(nc2)N4CCCC3(CC3)C4
CACTVS 3.385	C1CN(CC2(C1)CC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CC4

Name:

4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine

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).