SEQ2FUN

BioLiP

PDB CCD ID: Z0O
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N4 O
InChI: InChI=1S/C13H16N4O/c1-13(2,3)17-12(18)16-9-4-5-10-11(8-9)15-7-6-14-10/h4-8H,1-3H3,(H2,16,17,18)
InChIKey: LTTKIGSXIAQOSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)NC(=O)Nc1ccc2nccnc2c1
ACDLabs 12.01O=C(NC(C)(C)C)Nc1cc2nccnc2cc1
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)Nc1ccc2c(c1)nccn2
Name:1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA
ChEMBL: CHEMBL1490765
ZINC: ZINC000001188386
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).