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BioLiP

PDB CCD ID: QM7
Number of entries in BioLiP: 9
Chemical formula: C22 H26 N4 O4
InChI: InChI=1S/C22H26N4O4/c1-4-5-18(12-27)25-22(28)17-8-9-20(24-11-17)29-13-19-15(3)30-26-21(19)16-7-6-14(2)23-10-16/h6-11,18,27H,4-5,12-13H2,1-3H3,(H,25,28)/t18-/m0/s1
InChIKey: QMARBOVOPHNZOR-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC[C@@H](CO)NC(=O)c1ccc(nc1)OCc2c(onc2c3ccc(nc3)C)C
CACTVS 3.385CCC[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
OpenEye OEToolkits 3.1.0.0CCCC(CO)NC(=O)c1ccc(nc1)OCc2c(onc2c3ccc(nc3)C)C
CACTVS 3.385CCC[CH](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
Name:6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide
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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