BioLiP

PDB

BioLiP

PDB CCD ID:

2SK

Number of entries in BioLiP:

Chemical formula:

C13 H19 N O3 S

InChI:

InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1

InChIKey:

CHTYSDQNKZIWBZ-ZOLYEBIHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CS[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccccc2
OpenEye OEToolkits 1.5.0	CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)NCc2ccccc2
OpenEye OEToolkits 1.5.0	CSC1C(C(C(C1O)O)O)NCc2ccccc2
ACDLabs 10.04	OC2C(O)C(NCc1ccccc1)C(SC)C2O
CACTVS 3.341	CS[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc2ccccc2

Name:

(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL

DrugBank:

DB06984

ZINC:

ZINC000038191910

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).