SEQ2FUN

BioLiP

PDB CCD ID: 1X7
Number of entries in BioLiP: 1
Chemical formula: C8 H6 Br N3 O S
InChI: InChI=1S/C8H6BrN3OS/c9-5-1-3-6(14-5)4(8(11)13)2-12-7(3)10/h1-2H,(H2,10,12)(H2,11,13)
InChIKey: KBJKAURPHBWEOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(c(cnc2N)C(=O)N)sc1Br
CACTVS 3.385NC(=O)c1cnc(N)c2cc(Br)sc12
ACDLabs 12.01O=C(c2c1sc(Br)cc1c(nc2)N)N
Name:4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide
ChEMBL: CHEMBL3098807
ZINC: ZINC000095920660
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).