BioLiP

PDB

BioLiP

PDB CCD ID:

M3C

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O2 S2

InChI:

InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1

InChIKey:

NPPGNJAWTLSRQG-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.341	CSCC[CH](N)C(O)(O)c1sccn1
OpenEye OEToolkits 1.5.0	CSCC[C@@H](C(c1nccs1)(O)O)N
OpenEye OEToolkits 1.5.0	CSCCC(C(c1nccs1)(O)O)N
CACTVS 3.341	CSCC[C@H](N)C(O)(O)c1sccn1
ACDLabs 10.04	OC(O)(c1nccs1)C(N)CCSC

Name:

(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL

DrugBank:

DB08160

ZINC:

ZINC000015894748

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).