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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: M3C
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341CSCC[CH](N)C(O)(O)c1sccn1
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(c1nccs1)(O)O)N
OpenEye OEToolkits 1.5.0CSCCC(C(c1nccs1)(O)O)N
CACTVS 3.341CSCC[C@H](N)C(O)(O)c1sccn1
ACDLabs 10.04OC(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, Peter L 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).
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