SEQ2FUN

BioLiP

PDB CCD ID: IT0
Number of entries in BioLiP: 8
Chemical formula: C17 H13 N3 O4
InChI: InChI=1S/C17H13N3O4/c21-16(22)13-7-4-8-14(15(13)17(23)24)20-10-12(18-19-20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,22)(H,23,24)
InChIKey: HHRXBBYEGYCTGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O)O
CACTVS 3.385OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O
Name:3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).