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BioLiP

PDB CCD ID: ITK
Number of entries in BioLiP: 8
Chemical formula: C16 H16 N3 O3 P
InChI: InChI=1S/C16H16N3O3P/c1-12-5-7-14(8-6-12)16-10-19(18-17-16)15-4-2-3-13(9-15)11-23(20,21)22/h2-10H,11H2,1H3,(H2,20,21,22)
InChIKey: ANRCQAAGSXXUMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O)(O)O
Name:[3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
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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