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BioLiP

PDB CCD ID: WPI
Number of entries in BioLiP: 9
Chemical formula: C33 H48 N2 O6
InChI: InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+
InChIKey: JXXCDAKRSXICGM-AOEKMSOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC=Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.370COc1cc(\C=C\CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
ACDLabs 12.01O(c1cc(cc(OC)c1OC)\C=C/CCCN3CCCN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C
CACTVS 3.370COc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC)OC)OC
Name:1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
ZINC: ZINC000022450990
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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