SEQ2FUN

BioLiP

PDB CCD ID: 4VC
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Cl N3 O
InChI: InChI=1S/C13H12ClN3O/c14-11-5-1-2-6-12(11)17-13(18)16-9-10-4-3-7-15-8-10/h1-8H,9H2,(H2,16,17,18)
InChIKey: BYPMLXJTXCLBOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccccc1NC(=O)NCc2cccnc2
ACDLabs 12.01c1(Cl)ccccc1NC(NCc2cnccc2)=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)NC(=O)NCc2cccnc2)Cl
Name:1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
ChEMBL: CHEMBL1299308
ZINC: ZINC000000396461
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).