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BioLiP

PDB CCD ID: 53K
Number of entries in BioLiP: 12
Chemical formula: C22 H19 N3 O2
InChI: InChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3
InChIKey: RXXUNJCEEGMOQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4
CACTVS 3.385Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O
ACDLabs 12.01n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4ccccc4C
Name:2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
ChEMBL: CHEMBL4168222
ZINC: ZINC000263621011
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).
  • 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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