SEQ2FUN

BioLiP

PDB CCD ID: YT9
Number of entries in BioLiP: 1
Chemical formula: C7 H15 B N O6
InChI: InChI=1S/C7H15BNO6/c9-7(3-10)4-14-8(15-5-7)12-1-6(11)2-13-8/h6,10-11H,1-5,9H2/q-1/t6-,7-,8-/m0/s1
InChIKey: NORKYMYNBIQBFM-FXQIFTODSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]12(OCC(CO1)O)OCC(CO2)(CO)N
ACDLabs 12.01OCC1(N)CO[B-]2(OCC(O)CO2)OC1
CACTVS 3.385N[C]1(CO)CO[B-]2(OC[CH](O)CO2)OC1
Name:3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol
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).