SEQ2FUN

BioLiP

PDB CCD ID: GUV
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N4 O
InChI: InChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)
InChIKey: AEADJOBCASCCHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)Nc1cccc(c1)c2ccnc(C)n2
OpenEye OEToolkits 2.0.6Cc1nccc(n1)c2cccc(c2)NC(=O)NC
Name:1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
ChEMBL: CHEMBL1541543
ZINC: ZINC000000096471
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).