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BioLiP

PDB CCD ID: N0W
Number of entries in BioLiP: 8
Chemical formula: C24 H37 N3 O5 S
InChI: InChI=1S/C24H37N3O5S/c1-27(2)21-12-7-10-18-17(21)9-8-13-23(18)33(31,32)26-14-6-4-3-5-11-20-19(16-28)24(30)22(29)15-25-20/h7-10,12-13,19-20,22,24-26,28-30H,3-6,11,14-16H2,1-2H3/t19-,20-,22+,24-/m0/s1
InChIKey: YUUSOYGEJQMOTK-QRVLJTFESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[CH]3NC[CH](O)[CH](O)[CH]3CO
OpenEye OEToolkits 2.0.7CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC[C@H]3[C@@H]([C@@H]([C@@H](CN3)O)O)CO
OpenEye OEToolkits 2.0.7CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCC3C(C(C(CN3)O)O)CO
CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[C@@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO
Name:5-(dimethylamino)-~{N}-[6-[(2~{S},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
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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