BioLiP

PDB

BioLiP

PDB CCD ID:

P8Y

Number of entries in BioLiP:

Chemical formula:

C12 H25 N O5 S

InChI:

InChI=1S/C12H25NO5S/c1-8(2)4-3-5-19(17,18)7-9-11(15)12(16)10(14)6-13-9/h8-16H,3-7H2,1-2H3/t9-,10-,11+,12+/m1/s1

InChIKey:

MIGRFAIIVQTLPR-WYUUTHIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CCCS(=O)(=O)C[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O
ACDLabs 12.01	C(CS(CC1NCC(C(C1O)O)O)(=O)=O)CC(C)C
CACTVS 3.385	CC(C)CCC[S](=O)(=O)C[CH]1NC[CH](O)[CH](O)[CH]1O
CACTVS 3.385	CC(C)CCC[S](=O)(=O)C[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	CC(C)CCCS(=O)(=O)CC1C(C(C(CN1)O)O)O

Name:

(2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol

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).