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BioLiP Library

PDB CCD ID: A1AC9
Number of entries in BioLiP: 1
Chemical formula: C38 H40 N2 O6
InChI: InChI=1S/C38H40N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,14,16,19-22,29-30H,13,15,17-18H2,1-6H3/t29-,30?/m0/s1
InChIKey: OUHWUXGBWHCKDH-UFXYQILXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2C[C@@H]3N(C)C=Cc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
CACTVS 3.385COc1ccc2C[CH]3N(C)C=Cc4cc(OC)c(OC)c(Oc5cc6[CH](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
ACDLabs 12.01COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC)c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5CCN4C
OpenEye OEToolkits 2.0.7CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5cc(ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC
OpenEye OEToolkits 2.0.7CN1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5cc(ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC
Name:6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
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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