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BioLiP

PDB CCD ID: AH9
Number of entries in BioLiP: 4
Chemical formula: C12 H15 N O3
InChI: InChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3
InChIKey: ARFLPTKBAXCEKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)CN(CC2)C=O
CACTVS 3.385COc1cc2CCN(Cc2cc1OC)C=O
ACDLabs 12.01c2c1CN(CCc1cc(c2OC)OC)C=O
Name:6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBL: CHEMBL4455732
ZINC: ZINC000038293661
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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