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BioLiP

PDB CCD ID: AKO
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N2 O3
InChI: InChI=1S/C23H26N2O3/c1-15-4-6-18-17(13-24-20(18)10-15)5-7-21-19-12-23(28-3)22(27-2)11-16(19)8-9-25(21)14-26/h4,6,10-14,21,24H,5,7-9H2,1-3H3/t21-/m0/s1
InChIKey: OIDQRHGTWLIKKZ-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)[nH]cc2CC[C@H]3c4cc(c(cc4CCN3C=O)OC)OC
ACDLabs 12.01c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)C
CACTVS 3.385COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
CACTVS 3.385COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)[nH]cc2CCC3c4cc(c(cc4CCN3C=O)OC)OC
Name:(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBL: CHEMBL4527894
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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