SEQ2FUN

BioLiP

PDB CCD ID: P73
Number of entries in BioLiP: 3
Chemical formula: C15 H15 Br2 N3 O
InChI: InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
InChIKey: JFNKIJKRXKPQCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
OpenEye OEToolkits 2.0.7CC(C)c1cc(c(c(c1)Br)NC(=O)Nc2cccnc2)Br
Name:1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea
ChEMBL: CHEMBL1532400
ZINC: ZINC000001030851
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).