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BioLiP

PDB CCD ID: F1L
Number of entries in BioLiP: 1
Chemical formula: C18 H27 Br N2 O3 S
InChI: InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)
InChIKey: HESMISSJMKCCAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br
CACTVS 3.341COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC
ACDLabs 10.04Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2
Name:N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide;
N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
DrugBank: DB07738
ZINC: ZINC000039029989
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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