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BioLiP

PDB CCD ID: XT0
Number of entries in BioLiP: 8
Chemical formula: C21 H20 N4 O2
InChI: InChI=1S/C21H20N4O2/c22-12-17-7-3-4-8-20(17)27-21-10-9-15(11-19(21)26)13-25-14-18(23-24-25)16-5-1-2-6-16/h3-4,7-11,14,16,26H,1-2,5-6,13H2
InChIKey: JZCMMIRMZDKLJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4
CACTVS 3.385Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N
Name:2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile;
PT512
ZINC: ZINC000584905740
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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