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BioLiP

PDB CCD ID: EMV
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N O S2
InChI: InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
InChIKey: KIRGLCXNEVICOG-SOFGYWHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3
CACTVS 3.385CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
OpenEye OEToolkits 2.0.6CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3
CACTVS 3.385CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
ACDLabs 12.01c2c(c1cscc1)csc2COc3cccc(c3)CN(C\C=C\C#CC(C)(C)C)CC
Name:(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
ChEMBL: CHEMBL27885
ZINC: ZINC000002003883
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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