BioLiP

PDB

BioLiP

PDB CCD ID:

N5U

Number of entries in BioLiP:

Chemical formula:

C12 H19 N3 O

InChI:

InChI=1S/C12H19N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h8-10H,3-7H2,1-2H3/t10-/m1/s1

InChIKey:

ZRIHLDNGAGNVRX-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCCC1c2cncn2C
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCC[C@@H]1c2cncn2C
CACTVS 3.385	CCC(=O)N1CCCC[CH]1c2cncn2C

Name:

1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one

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).