BioLiP

PDB

BioLiP

PDB CCD ID:

A1H0S

Number of entries in BioLiP:

Chemical formula:

C13 H17 N5

InChI:

InChI=1S/C13H17N5/c1-7-5-9-10(6-8(7)2)18-12(15-9)16-11(14)17-13(18,3)4/h5-6H,1-4H3,(H3,14,15,16,17)

InChIKey:

LEFFLPPLRAOVAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2NC3=NC(=NC(C)(C)N3c2cc1C)N
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)N3C(=NC(=NC3(C)C)N)N2

Name:

4,4,7,8-tetramethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine;
Mecillinam, bound form

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).