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BioLiP

PDB CCD ID: 636
Number of entries in BioLiP: 2
Chemical formula: C16 H15 N O4
InChI: InChI=1S/C16H15NO4/c1-9-6-7-11(15(18)19)13(8-9)17-14-10(2)4-3-5-12(14)16(20)21/h3-8,17H,1-2H3,(H,18,19)(H,20,21)
InChIKey: AQDGEUMMMQRBPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)Nc2c(cccc2C(=O)O)C)C(=O)O
CACTVS 3.370Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1
ACDLabs 12.01O=C(O)c2c(Nc1c(cccc1C(=O)O)C)cc(cc2)C
Name:2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid
ChEMBL: CHEMBL4516463
ZINC: ZINC000034461226
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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