SEQ2FUN

BioLiP

PDB CCD ID: HCQ
Number of entries in BioLiP: 2
Chemical formula: C9 H11 B N O3 S
InChI: InChI=1S/C9H11BNO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5,11H2/q-1
InChIKey: MOEIXULQWWCKOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1ccc2sc(cc2c1)[B-](O)(O)O
OpenEye OEToolkits 2.0.6[B-](c1cc2cc(ccc2s1)CN)(O)(O)O
Name:[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
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).