SEQ2FUN

BioLiP

PDB CCD ID: YIP
Number of entries in BioLiP: 2
Chemical formula: C8 H6 Cl N4 O
InChI: InChI=1S/C8H6ClN4O/c9-6-2-1-3-7(4-6)14-5-8-10-12-13-11-8/h1-4H,5H2/q-1
InChIKey: YMQZGHUJRRCFAM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)OCc2n[n-]nn2
CACTVS 3.385Clc1cccc(OCc2n[n-]nn2)c1
Name:5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
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).