SEQ2FUN

BioLiP

PDB CCD ID: Q3U
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl N4 O
InChI: InChI=1S/C12H11ClN4O/c13-8-2-1-3-10(4-8)16-12(18)17-11-5-9(14)6-15-7-11/h1-7H,14H2,(H2,16,17,18)
InChIKey: NNDMILIBNSMJII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)NC(=O)Nc2cc(cnc2)N
CACTVS 3.385Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1
ACDLabs 12.01O=C(Nc1cc(N)cnc1)Nc1cccc(Cl)c1
Name:N-(5-aminopyridin-3-yl)-N'-(3-chlorophenyl)urea
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).