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BioLiP Library

PDB CCD ID: 50B
Number of entries in BioLiP: 0
Chemical formula: C36 H34 N O4
InChI: InChI=1S/C36H34NO4/c1-38-32-17-16-28-29(15-9-14-27(24-10-5-3-6-11-24)25-12-7-4-8-13-25)35-30-21-34-33(40-23-41-34)20-26(30)18-19-37(35)22-31(28)36(32)39-2/h3-8,10-13,16-17,20-22,27H,9,14-15,18-19,23H2,1-2H3/q+1
InChIKey: GTWMZDSMZWCFBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
ACDLabs 12.01O1COc2c1cc5c(c2)c4c(c3c(c(OC)c(OC)cc3)c[n+]4CC5)CCCC(c6ccccc6)c7ccccc7
OpenEye OEToolkits 1.9.2COc1ccc2c(c1OC)c[n+]3c(c2CCCC(c4ccccc4)c5ccccc5)-c6cc7c(cc6CC3)OCO7
Name:13-diphenylalkyl Berberine
ChEMBL: CHEMBL3139982
ZINC: ZINC000103300076
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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