SEQ2FUN

BioLiP

PDB CCD ID: D7W
Number of entries in BioLiP: 1
Chemical formula: C11 H11 Cl N4 O2
InChI: InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CC(=O)N=C1NC(=O)Nc2cccc(Cl)c2
OpenEye OEToolkits 2.0.6CN1CC(=O)N=C1NC(=O)Nc2cccc(c2)Cl
Name:1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea
ChEMBL: CHEMBL239800
DrugBank: DB12931
ZINC: ZINC000000001436
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).