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BioLiP

PDB CCD ID: XUF
Number of entries in BioLiP: 2
Chemical formula: C19 H26 Br N3 O S
InChI: InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3
InChIKey: ZIMCMBNSEPJKGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCN(CCc1ccc(cc1)Br)C2CCN(CC2)c3nccs3
CACTVS 3.385COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3
Name:~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
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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