BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMO

Number of entries in BioLiP:

Chemical formula:

C25 H34 Cl N5 O5

InChI:

InChI=1S/C25H34ClN5O5/c1-24(2)13-18(14-25(3,4)31(24)35)36-22-27-20-19(30(22)15-16-7-9-17(26)10-8-16)21(33)29(11-6-12-32)23(34)28(20)5/h7-10,18,32,35H,6,11-15H2,1-5H3

InChIKey:

GGFSSKYBGXFFBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC(CC(N1O)(C)C)Oc2nc3c(n2Cc4ccc(cc4)Cl)C(=O)N(C(=O)N3C)CCCO)C
CACTVS 3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(OC4CC(C)(C)N(O)C(C)(C)C4)nc12

Name:

7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)oxy-purine-2,6-dione

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).