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BioLiP

PDB CCD ID: VRY
Number of entries in BioLiP: 3
Chemical formula: C10 H10 Cl N3 O
InChI: InChI=1S/C10H10ClN3O/c1-15-9-3-2-8(10(11)4-9)5-14-7-12-6-13-14/h2-4,6-7H,5H2,1H3
InChIKey: PFSTZWZOSJGLKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1cc(Cl)c(Cn2cncn2)cc1
CACTVS 3.385COc1ccc(Cn2cncn2)c(Cl)c1
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Cl)Cn2cncn2
Name:1-[(2-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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