SEQ2FUN

BioLiP

PDB CCD ID: H75
Number of entries in BioLiP: 1
Chemical formula: C13 H13 Br N2 O
InChI: InChI=1S/C13H13BrN2O/c14-10-4-6-11(7-5-10)16-9-12-3-1-2-8-15(12)13(16)17/h4-7,9H,1-3,8H2
InChIKey: GFAHDFVNRDEGGX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1ccc(cc1)N2C=C3N(C2=O)CCCC3
CACTVS 3.385Brc1ccc(cc1)N2C=C3CCCCN3C2=O
OpenEye OEToolkits 1.7.6c1cc(ccc1N2C=C3CCCCN3C2=O)Br
Name:2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one
ZINC: ZINC000095920770
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).