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BioLiP

PDB CCD ID: F1I
Number of entries in BioLiP: 1
Chemical formula: C18 H28 N2 O3 S
InChI: InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)
InChIKey: MUDVORCZGBAHNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS
OpenEye OEToolkits 1.5.0COc1cccc(c1CN2CCC(CC2)NC(=O)CCCS)OC
ACDLabs 10.04O=C(NC2CCN(Cc1c(OC)cccc1OC)CC2)CCCS
Name:N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide;
N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
DrugBank: DB07735
ZINC: ZINC000039470956
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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