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BioLiP

PDB CCD ID: IU7
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N4 O5
InChI: InChI=1S/C18H16N4O5/c19-8-9-27-12-6-4-11(5-7-12)14-10-22(21-20-14)15-3-1-2-13(17(23)24)16(15)18(25)26/h1-7,10H,8-9,19H2,(H,23,24)(H,25,26)
InChIKey: TYDFCECEJXFCRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)n2cc(nn2)c3ccc(cc3)OCCN)C(=O)O)C(=O)O
CACTVS 3.385NCCOc1ccc(cc1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O
Name:3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic 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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