SEQ2FUN

BioLiP

PDB CCD ID: S1E
Number of entries in BioLiP: 1
Chemical formula: C22 H20 B N O3
InChI: InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
InChIKey: KHPGSFWNOIQUOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N(Cc3ccccc3)Cc4ccccc4)O
CACTVS 3.385OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
Name:N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide;
1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
ChEMBL: CHEMBL5075330
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).