SEQ2FUN

BioLiP

PDB CCD ID: HB8
Number of entries in BioLiP: 2
Chemical formula: C13 H17 B N O5 S
InChI: InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1
InChIKey: WAKYUFAFDTZJQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
OpenEye OEToolkits 2.0.6[B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(O)(O)O
Name:[7-[(2-methylpropan-2-yl)oxycarbonylamino]-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).