SEQ2FUN

BioLiP

PDB CCD ID: A1I74
Number of entries in BioLiP: 2
Chemical formula: C8 H8 Cl N5
InChI: InChI=1S/C8H8ClN5/c9-7-1-2-8(11-3-7)12-6-14-5-10-4-13-14/h1-5H,6H2,(H,11,12)
InChIKey: WRZUECBLWLADJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(NCn2cncn2)nc1
OpenEye OEToolkits 2.0.7c1cc(ncc1Cl)NCn2cncn2
Name:5-chloranyl-~{N}-(1,2,4-triazol-1-ylmethyl)pyridin-2-amine
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).