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BioLiP Library

PDB CCD ID: HFJ
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N2 O3
InChI: InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3/b5-4+/t23-/m0/s1
InChIKey: MBXADFLSFSJJOZ-OIUIXCLQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1)CN2CCN(CC2CCO)CC=Cc3ccc(cc3)OC
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1)CN2CCN(CC2CCO)C/C=C/c3ccc(cc3)OC
CACTVS 3.385CCOc1ccc(CN2CCN(C/C=C/c3ccc(OC)cc3)C[C@@H]2CCO)cc1
ACDLabs 12.01c3(CN2C(CCO)CN(C[C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC
CACTVS 3.385CCOc1ccc(CN2CCN(CC=Cc3ccc(OC)cc3)C[CH]2CCO)cc1
Name:2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol;
RG6
ZINC: ZINC000022913448
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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