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BioLiP

PDB CCD ID: VX7
Number of entries in BioLiP: 3
Chemical formula: C24 H28 N2 O3
InChI: InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
ACDLabs 12.01O=C2c1ccccc1NC=C2C(Nc3c(cc(c(c3)O)C(C)(C)C)C(C)(C)C)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C)C
Name:N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
ChEMBL: CHEMBL2010601
DrugBank: DB08820
ZINC: ZINC000052509463
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)(download the PDF file).
  • 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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