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BioLiP

PDB CCD ID: EEI
Number of entries in BioLiP: 2
Chemical formula: C19 H19 N5 S
InChI: InChI=1S/C19H19N5S/c1-13-9-14(2)24-10-16(21-18(24)20-13)12-25-19-22-17(11-23(19)3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKey: PHRXKMLPVHCGBS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(nc1SCc2cn3c(C)cc(C)nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1cc(n2cc(nc2n1)CSc3nc(cn3C)c4ccccc4)C
Name:5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
ChEMBL: CHEMBL3700112
ZINC: ZINC000113421716
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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