BioLiP

PDB

BioLiP

PDB CCD ID:

9UQ

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O2

InChI:

InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1

InChIKey:

ROBVIMPUHSLWNV-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C]1(CCC(=O)NC1=O)c2ccc(N)cc2
OpenEye OEToolkits 2.0.6	CC[C@@]1(CCC(=O)NC1=O)c2ccc(cc2)N
CACTVS 3.385	CC[C@@]1(CCC(=O)NC1=O)c2ccc(N)cc2
OpenEye OEToolkits 2.0.6	CCC1(CCC(=O)NC1=O)c2ccc(cc2)N

Name:

(3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione

ChEMBL:

CHEMBL2051951

ZINC:

ZINC000001530856

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).