SEQ2FUN

BioLiP

PDB CCD ID: PWL
Number of entries in BioLiP: 1
Chemical formula: C7 H6 Br N3
InChI: InChI=1S/C7H6BrN3/c8-4-3-6-5(1-2-10-6)11-7(4)9/h1-3,10H,(H2,9,11)
InChIKey: KWMNCAVOUYPKNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1nc(c(c2)Br)N
ACDLabs 12.01Brc1cc2[NH]ccc2nc1N
CACTVS 3.385Nc1nc2cc[nH]c2cc1Br
Name:6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine
ChEMBL: CHEMBL4932251
ZINC: ZINC000253400185
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).