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BioLiP

PDB CCD ID: 3R5
Number of entries in BioLiP: 4
Chemical formula: C14 H13 N O3
InChI: InChI=1S/C14H13NO3/c1-17-13-4-5-14(12(7-13)9-16)18-10-11-3-2-6-15-8-11/h2-9H,10H2,1H3
InChIKey: GXQNKVDAAINMNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=Cc2c(OCc1cccnc1)ccc(OC)c2
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)C=O)OCc2cccnc2
CACTVS 3.370COc1ccc(OCc2cccnc2)c(C=O)c1
Name:5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
ChEMBL: CHEMBL1738732
ZINC: ZINC000020284367
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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