BioLiP

PDB

BioLiP

PDB CCD ID:

A1IB5

Number of entries in BioLiP:

Chemical formula:

C16 H20 Cl N3 O2

InChI:

InChI=1S/C16H20ClN3O2/c1-11-7-13(9-19(2)16(11)21)15-18-14(17)10-20(15)8-12-3-5-22-6-4-12/h7,9-10,12H,3-6,8H2,1-2H3

InChIKey:

UEHOXEWBUJAXSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC(=CN(C1=O)C)c2nc(cn2CC3CCOCC3)Cl
CACTVS 3.385	CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2CC3CCOCC3

Name:

5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-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).