SEQ2FUN

BioLiP

PDB CCD ID: JHJ
Number of entries in BioLiP: 15
Chemical formula: C13 H13 N3 O2
InChI: InChI=1S/C13H13N3O2/c1-18-12-4-2-10(3-5-12)15-13(17)16-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKey: IFKGCTGEAFOLOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)NC(=O)Nc2ccncc2
CACTVS 3.385COc1ccc(NC(=O)Nc2ccncc2)cc1
ACDLabs 12.01C(=O)(Nc1ccncc1)Nc2ccc(cc2)OC
Name:N-(4-methoxyphenyl)-N'-pyridin-4-ylurea
ChEMBL: CHEMBL274733
ZINC: ZINC000000067722
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).