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BioLiP

PDB CCD ID: A1EAS
Number of entries in BioLiP: 0
Chemical formula: C17 H13 N2 O4
InChI: InChI=1S/C17H12N2O4/c20-16(21)12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(4-8-15)17(22)23/h1-11H,(H-,20,21,22,23)/p+1
InChIKey: JCHFUTIHERUXPE-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)n2cc[n+](c2)c3ccc(cc3)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)n2cc[n+](c2)c3ccc(cc3)C(O)=O
Name:4-[3-(4-carboxyphenyl)imidazol-3-ium-1-yl]benzoic 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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