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BioLiP

PDB CCD ID: H8L
Number of entries in BioLiP: 8
Chemical formula: C20 H24 N2 O5
InChI: InChI=1S/C20H24N2O5/c1-11(2)10-27-20(24)17-13(4)21-12(3)16(19(23)26-5)18(17)14-8-6-7-9-15(14)22-25/h6-9,11,22,25H,10H2,1-5H3
InChIKey: NBZLNKDNEUDWLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)C)C(=O)OCC(C)C)c2ccccc2NO)C(=O)OC
CACTVS 3.385COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1c2ccccc2NO
Name:O3-methyl O5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate
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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