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BioLiP

PDB CCD ID: XT3
Number of entries in BioLiP: 8
Chemical formula: C22 H22 N4 O2
InChI: InChI=1S/C22H22N4O2/c23-13-18-8-4-5-9-21(18)28-22-11-10-16(12-20(22)27)14-26-15-19(24-25-26)17-6-2-1-3-7-17/h4-5,8-12,15,17,27H,1-3,6-7,14H2
InChIKey: IXUICFFBXXUCFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4
CACTVS 3.385Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N
Name:2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
ZINC: ZINC000584905735
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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