SEQ2FUN

BioLiP

PDB CCD ID: KA9
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N5 O S
InChI: InChI=1S/C20H19N5OS/c1-24-16-9-8-15(10-17(16)25(2)20(24)26)23-18-11-19(22-13-21-18)27-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,23)
InChIKey: UFPZSUZTGMULLK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc12
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)SCc4ccccc4
Name:1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
ChEMBL: CHEMBL4581204
ZINC: ZINC000006794088
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).