BioLiP

PDB

BioLiP

PDB CCD ID:

861

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1OC)OC)CCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
CACTVS 3.370	COc1cc(CCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
CACTVS 3.370	COc1cc(CCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
ACDLabs 12.01	O=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, Lydia 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).