SEQ2FUN

BioLiP

PDB CCD ID: 7XJ
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N4 O
InChI: InChI=1S/C17H16N4O/c18-16-15-7-6-14(10-13(15)8-9-19-16)21-17(22)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,18,19)(H2,20,21,22)
InChIKey: HFHRTXJNMUTIEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)Nc2ccc3c(c2)ccnc3N
CACTVS 3.385Nc1nccc2cc(NC(=O)NCc3ccccc3)ccc12
Name:1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)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).