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BioLiP Library

PDB CCD ID: AJX
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N2 O3
InChI: InChI=1S/C23H26N2O3/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3/t21-/m0/s1
InChIKey: HGZABGWOLKSXPI-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc34)c2cc1OC
ACDLabs 12.01c4c3C(CCCc1cnc2ccccc12)N(CCc3cc(c4OC)OC)C=O
CACTVS 3.385COc1cc2CCN(C=O)[CH](CCCc3c[nH]c4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)CCCc3c[nH]c4c3cccc4
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCCc3c[nH]c4c3cccc4
Name:(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBL: CHEMBL4572934
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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