BioLiP

PDB

BioLiP

PDB CCD ID:

P9V

Number of entries in BioLiP:

Chemical formula:

C8 H17 N O3 S

InChI:

InChI=1S/C8H17NO3S/c1-13-3-2-5-7(11)8(12)6(10)4-9-5/h5-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1

InChIKey:

ZTGUKWHBLOJEPU-NGJRWZKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CSCCC1C(C(C(CN1)O)O)O
CACTVS 3.385	CSCC[CH]1NC[CH](O)[CH](O)[CH]1O
CACTVS 3.385	CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	CSCC[C@@H]1[C@@H]([C@H]([C@@H](CN1)O)O)O
ACDLabs 12.01	CSCCC1NCC(C(C1O)O)O

Name:

(2R,3S,4S,5R)-2-[2-(methylsulfanyl)ethyl]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).