SEQ2FUN

BioLiP

PDB CCD ID: JTB
Number of entries in BioLiP: 3
Chemical formula: C8 H6 Cl N3 O
InChI: InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)
InChIKey: NBDFMTBYKCBTSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(Cl)cc1c2cn[nH]n2
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)c2cn[nH]n2)O
Name:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol;
MMG-0358
ChEMBL: CHEMBL2148074
ZINC: ZINC000095561226

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).