SEQ2FUN

BioLiP

PDB CCD ID: 36K
Number of entries in BioLiP: 4
Chemical formula: C17 H18 N4 O2
InChI: InChI=1S/C17H18N4O2/c1-3-21-14-10-6-4-8-12(14)18-16(21)20-17(22)19-13-9-5-7-11-15(13)23-2/h4-11H,3H2,1-2H3,(H2,18,19,20,22)
InChIKey: WKOVXILFHOSNRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(NC(=O)Nc2ccccc2OC)nc3ccccc13
OpenEye OEToolkits 1.9.2CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC
ACDLabs 12.01O=C(Nc1ccccc1OC)Nc3nc2ccccc2n3CC
Name:1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea
ChEMBL: CHEMBL1413141
ZINC: ZINC000013152723
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).