BioLiP

PDB

BioLiP

PDB CCD ID:

77H

Number of entries in BioLiP:

Chemical formula:

C23 H23 F N6 O3

InChI:

InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)19(31)11-15)22(33)26-8-2-1-3-9-30-13-28-18-12-27-23(25)29-21(18)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,29)

InChIKey:

KUZQYEZWVYHXLQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)c2n1
ACDLabs 12.01	n1cn(c2c1cnc(n2)N)CCCCCNC(c4c(c(cc(c3ccc(F)cc3)c4)O)O)=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(nc4)N)F

Name:

N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

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).