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BioLiP Library

PDB CCD ID: AKU
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N2 O3
InChI: InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1
InChIKey: PIORUUQSJASDET-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3cccc4
CACTVS 3.385COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC
ACDLabs 12.01c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4
CACTVS 3.385COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4
Name:(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBL: CHEMBL4520636
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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