SEQ2FUN

BioLiP

PDB CCD ID: 246
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Cl N3 O
InChI: InChI=1S/C13H12ClN3O/c14-12-8-11(6-7-15-12)17-13(18)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,15,16,17,18)
InChIKey: XDVQQOIDSVMNNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)Nc2ccnc(c2)Cl
CACTVS 3.341Clc1cc(NC(=O)NCc2ccccc2)ccn1
ACDLabs 10.04Clc2nccc(NC(=O)NCc1ccccc1)c2
Name:1-benzyl-3-(2-chloropyridin-4-yl)urea
ZINC: ZINC000016052472
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).