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BioLiP

PDB CCD ID: A1H0S
Number of entries in BioLiP: 4
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:
SoftwareSMILES
CACTVS 3.385Cc1cc2NC3=NC(=NC(C)(C)N3c2cc1C)N
OpenEye OEToolkits 2.0.7Cc1cc2c(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, Peter L 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).

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