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BioLiP Library

PDB CCD ID: AH3
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N O3
InChI: InChI=1S/C13H17NO3/c1-3-17-13-7-11-8-14(9-15)5-4-10(11)6-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
InChIKey: AHNXCKQTSDSRHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cc2CN(CCc2cc1OC)C=O
ACDLabs 12.01c2c1c(CCN(C1)C=O)cc(c2OCC)OC
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1OC)CCN(C2)C=O
Name:7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBL: CHEMBL4440925
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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