SEQ2FUN

BioLiP

PDB CCD ID: HY7
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Br N4 O2
InChI: InChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)
InChIKey: OOINHKLROPYETD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
ACDLabs 12.01Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2)cc4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br
Name:8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
ChEMBL: CHEMBL2035633
ZINC: ZINC000084708263
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).