SEQ2FUN

BioLiP

PDB CCD ID: TDH
Number of entries in BioLiP: 1
Chemical formula: C14 H11 N3 O2
InChI: InChI=1S/C14H11N3O2/c18-12-5-1-10(2-6-12)14-9-15-16-17(14)11-3-7-13(19)8-4-11/h1-9,18-19H
InChIKey: VJAKQEJLSICLIC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cnnn2c3ccc(cc3)O)O
CACTVS 3.370Oc1ccc(cc1)n2nncc2c3ccc(O)cc3
ACDLabs 12.01n2nn(c1ccc(O)cc1)c(c2)c3ccc(O)cc3
Name:4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
ZINC: ZINC000095921370
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).