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BioLiP

PDB CCD ID: 7SJ
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N4 O3
InChI: InChI=1S/C19H20N4O3/c1-13(2)23-16(6-8-22-23)19-14(5-4-7-20-19)12-26-17-10-21-18(25-3)9-15(17)11-24/h4-11,13H,12H2,1-3H3
InChIKey: GAEJJNBICDATLS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC
CACTVS 3.385COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1
ACDLabs 12.01COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)cn3
Name:2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
ChEMBL: CHEMBL4059825
ZINC: ZINC000146089536
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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