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BioLiP

PDB CCD ID: S5B
Number of entries in BioLiP: 3
Chemical formula: C25 H25 N3 O3
InChI: InChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)
InChIKey: OWUQUQCSBQATFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c4c(onc4C)C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O
CACTVS 3.385Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O
Name:4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
ChEMBL: CHEMBL2017269
ZINC: ZINC000084635698
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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