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BioLiP Library

PDB CCD ID: 861
Number of entries in BioLiP: 6
Chemical formula: C25 H33 N O7 S
InChI: InChI=1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1
InChIKey: WUVVOAPMLQTLBJ-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)CCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
CACTVS 3.370COc1cc(CCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
CACTVS 3.370COc1cc(CCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
ACDLabs 12.01O=S(=O)(N2C(C(=O)OCCCc1cc(OC)c(OC)c(OC)c1)CCCC2)Cc3ccccc3
Name:3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
ChEMBL: CHEMBL109278
ZINC: ZINC000026970797
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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