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BioLiP Library

PDB CCD ID: 9BM
Number of entries in BioLiP: 2
Chemical formula: C25 H26 N4 O4
InChI: InChI=1S/C25H26N4O4/c1-13-20(14(2)33-29-13)15-11-19-22(28-23(15)32-6)21(16(12-26-19)24(30)31)27-18-10-8-7-9-17(18)25(3,4)5/h7-12H,1-6H3,(H,26,27)(H,30,31)
InChIKey: QUTQSJXZMOFFDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC
ACDLabs 12.01O=C(O)c3cnc1cc(c(nc1c3Nc2ccccc2C(C)(C)C)OC)c4c(onc4C)C
CACTVS 3.385COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O
Name:4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
ZINC: ZINC000095504910
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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