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BioLiP

PDB CCD ID: ZE2
Number of entries in BioLiP: 1
Chemical formula: C17 H25 N O5 S
InChI: InChI=1S/C17H25NO5S/c1-23-15-6-7-16(14-5-3-2-4-13(14)15)24(21,22)18-10-8-17(20,12-19)9-11-18/h6-7,19-20H,2-5,8-12H2,1H3
InChIKey: HMRYHSCJKFERQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(c2CCCCc12)[S](=O)(=O)N3CCC(O)(CO)CC3
ACDLabs 12.01OC1(CCN(CC1)S(=O)(=O)c1ccc(OC)c2CCCCc21)CO
OpenEye OEToolkits 2.0.7COc1ccc(c2c1CCCC2)S(=O)(=O)N3CCC(CC3)(CO)O
Name:4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl)piperidin-4-ol
ZINC: ZINC000067490685
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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