BioLiP

PDB

BioLiP

PDB CCD ID:

4EZ

Number of entries in BioLiP:

Chemical formula:

C14 H23 N5 O

InChI:

InChI=1S/C14H23N5O/c1-2-3-4-5-6-19(10-20)8-11-7-16-13-12(11)17-9-18-14(13)15/h7,9,16,20H,2-6,8,10H2,1H3,(H2,15,17,18)

InChIKey:

OHTIHCJDNXLIDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCCCCN(Cc1c[nH]c2c1ncnc2N)CO
CACTVS 3.385	CCCCCCN(CO)Cc1c[nH]c2c(N)ncnc12
ACDLabs 12.01	C(O)N(CCCCCC)Cc2c1ncnc(c1nc2)N

Name:

{[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol

ZINC:

ZINC000263620838

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).