SEQ2FUN

BioLiP

PDB CCD ID: Q2G
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Cl N3 O
InChI: InChI=1S/C13H12ClN3O/c1-9-5-6-15-8-12(9)17-13(18)16-11-4-2-3-10(14)7-11/h2-8H,1H3,(H2,16,17,18)
InChIKey: SXMQMOJIKMECGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Nc2cccc(c2)Cl
CACTVS 3.385Cc1ccncc1NC(=O)Nc2cccc(Cl)c2
ACDLabs 12.01O=C(Nc1cnccc1C)Nc1cccc(Cl)c1
Name:N-(3-chlorophenyl)-N'-(4-methylpyridin-3-yl)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).