BioLiP

PDB

BioLiP

PDB CCD ID:

SIJ

Number of entries in BioLiP:

Chemical formula:

C14 H20 N6

InChI:

InChI=1S/C14H20N6/c1-2-6-19-14(3-1)4-7-20(8-5-14)13-11-12(16-9-15-11)17-10-18-13/h9-10,19H,1-8H2,(H,15,16,17,18)

InChIKey:

SLPPJSSITOXUMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n4c1c(ncnc1N3CCC2(NCCCC2)CC3)nc4
CACTVS 3.385	C1CCC2(CCN(CC2)c3ncnc4[nH]cnc34)NC1
OpenEye OEToolkits 1.9.2	c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCCN4)CC3

Name:

6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE

ChEMBL:

CHEMBL2420909

ZINC:

ZINC000095920627

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).