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BioLiP

PDB CCD ID: 5HB
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N2 O2 S
InChI: InChI=1S/C24H28N2O2S/c1-25(29(27,28)24-14-13-22-11-5-6-12-23(22)16-24)17-21-10-7-15-26(19-21)18-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,21H,7,10,15,17-19H2,1H3/t21-/m0/s1
InChIKey: BZENTEFFWGJVPW-NRFANRHFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C4N(Cc1ccccc1)CC(CN(C)S(=O)(=O)c3ccc2c(cccc2)c3)CC4
OpenEye OEToolkits 1.9.2CN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2CN(C[C@@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385CN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385CN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
Name:N-{[(3R)-1-benzylpiperidin-3-yl]methyl}-N-methylnaphthalene-2-sulfonamide
ZINC: ZINC000584904767
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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