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BioLiP

PDB CCD ID: 59L
Number of entries in BioLiP: 2
Chemical formula: C15 H12 N2 O6
InChI: InChI=1S/C15H12N2O6/c1-8-3-2-4-11(15(20)21)13(8)16-12-7-9(17(22)23)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)(H,20,21)
InChIKey: LKOWRACJCMMHTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1Nc2cc(ccc2C(=O)O)[N+](=O)[O-])C(=O)O
CACTVS 3.385Cc1cccc(C(O)=O)c1Nc2cc(ccc2C(O)=O)[N+]([O-])=O
ACDLabs 12.01c1c(c(c(cc1)C)Nc2cc([N+]([O-])=O)ccc2C(O)=O)C(=O)O
Name:2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid
ZINC: ZINC000261306094
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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