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BioLiP Library

PDB CCD ID: AJL
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N2 O3
InChI: InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
InChIKey: KJLYODHJNMBXRK-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4
CACTVS 3.385COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC
ACDLabs 12.01c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
CACTVS 3.385COc1cc2CCN(C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC
Name:(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBL: CHEMBL4466435
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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