BioLiP

PDB

BioLiP

PDB CCD ID:

ZE2

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	COc1ccc(c2CCCCc12)[S](=O)(=O)N3CCC(O)(CO)CC3
ACDLabs 12.01	OC1(CCN(CC1)S(=O)(=O)c1ccc(OC)c2CCCCc21)CO
OpenEye OEToolkits 2.0.7	COc1ccc(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, 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).