SEQ2FUN

BioLiP

PDB CCD ID: J4W
Number of entries in BioLiP: 1
Chemical formula: C12 H16 B N O4
InChI: InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15)
InChIKey: PHTYIDJNPFQYPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1
ACDLabs 12.01O=C(Nc1cc2c(cc1)COB2O)OC(C)(C)C
OpenEye OEToolkits 2.0.6B1(c2cc(ccc2CO1)NC(=O)OC(C)(C)C)O
Name:tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
ZINC: ZINC000169746096
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).