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BioLiP

PDB CCD ID: 31D
Number of entries in BioLiP: 2
Chemical formula: C25 H24 N2 O4
InChI: InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKey: JNIQPWWGQWIPLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O
ACDLabs 12.01O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C
Name:4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
ChEMBL: CHEMBL4854082
ZINC: ZINC000001066582
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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