SEQ2FUN

BioLiP

PDB CCD ID: ZRL
Number of entries in BioLiP: 2
Chemical formula: C12 H7 Br N2 O S
InChI: InChI=1S/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(17-11(8)9)7-1-3-14-4-2-7/h1-6H,(H,15,16)
InChIKey: YFBJHINTWOTPAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385BrC1=CNC(=O)c2cc(sc12)c3ccncc3
OpenEye OEToolkits 2.0.7c1cnccc1c2cc3c(s2)C(=CNC3=O)Br
Name:7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
ChEMBL: CHEMBL1738952
ZINC: ZINC000066157016
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).