BioLiP

PDB

BioLiP

PDB CCD ID:

E8K

Number of entries in BioLiP:

Chemical formula:

C23 H27 N3 O4 S

InChI:

InChI=1S/C23H27N3O4S/c27-23(21-16-24-22-9-5-4-8-20(21)22)30-17-18-10-13-26(14-11-18)15-12-25-31(28,29)19-6-2-1-3-7-19/h1-9,16,18,24-25H,10-15,17H2

InChIKey:

IAUOQYCDFSEWNE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(OCC1CCN(CCN[S](=O)(=O)c2ccccc2)CC1)c3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6	c1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4

Name:

[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate

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).