BioLiP

PDB

BioLiP

PDB CCD ID:

V3B

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O3

InChI:

InChI=1S/C15H19N3O3/c1-16(2)15(21)18-9-7-17(8-10-18)14(20)13-5-3-12(11-19)4-6-13/h3-6,11H,7-10H2,1-2H3

InChIKey:

YLCTXUGWTWGVFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O

Name:

4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

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).