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BioLiP

PDB CCD ID: 5HF
Number of entries in BioLiP: 2
Chemical formula: C26 H32 N2 O3 S
InChI: InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3/t23-/m0/s1
InChIKey: NIHBOOKOQZGYSF-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385COCCN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2COCCN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
ACDLabs 12.01C4N(Cc1ccccc1)CC(CN(CCOC)S(=O)(=O)c3ccc2c(cccc2)c3)CC4
Name:N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide
ZINC: ZINC000584904815
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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