BioLiP

PDB

BioLiP

PDB CCD ID:

XAC

Number of entries in BioLiP:

Chemical formula:

C21 H28 N6 O4

InChI:

InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)

InChIKey:

FIQGIOAELHTLHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
OpenEye OEToolkits 1.7.0	CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC
ACDLabs 12.01	O=C(NCCN)COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2)cc3

Name:

N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

ChEMBL:

CHEMBL273094

ZINC:

ZINC000009210767

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).