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BioLiP

PDB CCD ID: T2E
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N3 O2
InChI: InChI=1S/C13H13N3O2/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
InChIKey: QEGXPJYAQLFLGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(NCc2cccnc2)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNc2ccc(cc2C(=O)O)N
Name:5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid
ZINC: ZINC000000319716
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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