BioLiP

PDB

BioLiP

PDB CCD ID:

6Z8

Number of entries in BioLiP:

Chemical formula:

C19 H23 Br N6 O2

InChI:

InChI=1S/C19H23BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3/t13-/m1/s1

InChIKey:

CADOMWLQFMIXFQ-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4Br)c2C1=O
CACTVS 3.385	CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4Br)c2C1=O
OpenEye OEToolkits 2.0.5	CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C
OpenEye OEToolkits 2.0.5	CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C

Name:

8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione

ZINC:

ZINC000003839215

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).